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. 2021 May 24;157:104954. doi: 10.1016/j.micpath.2021.104954

Table 1.

ADME of the compounds from W. somnifera.

Compounds MF LS(E)S WSC BBBP P-gpS GIA BS NHBA NHBD TPSA (Å2) MR LKP(SP) (cm/s) LV
Quercetin-3-rutinoside-7-glucoside C33H40O21 −2.91 S No Yes low 0.17 21 13 348.58 173.50 −12.53 3***
Rutin C27H30O16 −3.30 S No Yes low 0.17 16 10 269.43 141.38 −10.26 3***
Quercetin C15H10O7 −3.16 S No No High 0.55 7 7 131.36 78.04 −7.05 0#
4-Deoxyphysalolactone C28H39ClO7 −4.23 MS No Yes High 0.55 7 4 124.29 135.75 −8.05 1*
Chlorogenic acid C16H17O9 −1.61 VS No No Low 0.11 9 5 167.58 81.56 −8.75 0#
Caffeoyl quinic acid C16H17O9 −1.61 VS No No Low 0.11 9 5 167.58 81.56 −8.75 0#
Withasomnilide C28H38O6 −4.67 MS No Yes High 0.55 6 2 96.36 127.53 −6.87 0#
Withanolide J C28H38O6 −4.14 MS No Yes High 0.55 6 3 104.06 129.28 −7.46 0#
Withanolide S C28H40O8 −3.31 S No Yes Low 0.55 8 5 144.52 132.12 −8.85 1*
Sitoindoside IX C34H48O11 −4.43 MS No Yes Low 0.17 11 5 175.51 159.87 −8.97 2**
Isochlorogenic acid B C25H23O12 −3.64 S No Yes Low 0.11 12 6 214.11 124.95 −8.37 3***
Withafastuosin E C28H40O7 −4.32 MS No Yes High 0.55 7 4 124.29 130.84 −7.35 0#
Withanolide Q C28H38O6 −4.37 MS No Yes High 0.55 6 3 104.06 129.21 −7.13 0#
Withanolide N C28H36O5 −4.62 MS No Yes High 0.55 5 2 83.83 127.57 −6.62 0#
Withasomniferanolide C28H38O6 −4.24 MS No Yes High 0.55 6 3 104.06 129.21 −7.35 0#
Somniferawithanolide C28H38O6 −3.86 S No Yes High 0.55 6 3 104.06 129.24 −7.71 0#
Somniwithanolide C28H38O7 −3.78 S No Yes High 0.55 7 4 124.29 130.37 −7.93 0#
Withanolide F C28H38O6 −4.14 MS No Yes High 0.55 6 3 104.06 129.28 −7.46 0#
Somniferanolide C28H36O6 −4.19 MS No Yes High 0.55 6 2 96.36 127.05 −7.38 0#
(18R)-Withaphysalin F C28H36O7 −4.15 MS No Yes High 0.55 7 2 105.59 126.50 −7.71 0#
2,3-Didehydrosomnifericin C28H40O7 −4.45 MS No Yes High 0.55 7 4 124.29 130.84 −7.27 0#
Somnifericin C28H42O7 −4.47 MS No Yes High 0.55 7 4 129.29 131.32 −7.28 0#
Sominone C28H42O5 −5.46 MS No Yes High 0.55 5 3 86.99 129.44 −5.75 0#

***=(No; 3 violations: MW > 500, NorO>10, NHorOH>5); **= (No; 2 violations: MW > 500, NorO>10); *= (Yes; 1 violation: MW > 500); #= (Yes; 0 violation); S=Soluble; MS = Moderately soluble; VS=Very soluble; LS(E)S = Log S (ESOL) solubility; WSC=Water solubility class; BBBP Created by potrace 1.16, written by Peter Selinger 2001-2019 BBB permeant; P-gpS = P-gp substrate; NHBD=Num. H-bond donors; MR = Molar refractivity; NHBA=Num. H-bond acceptors; LKP(SP) = log Kp (skin permeation); MF = Molecular formula; LV = Lipinski violation; GIA = Gastrointestinal absorption; BS=Bioavailability score.