(6S,7S,12aR)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol

Introduction

CAS No. :	7432-28-2	MDL No. :
Formula :	C24H32O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	432.51	Pubchem ID :	-
Synonyms :	Schizandrin;Schizandrol;Wuweizins;Schisandrol A;Omija;Magnolia Vine;Gomisins;(+)-Schizandrin;Schizandrol-A	Chemical Name :	(6S,7S,12aR)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.08
TPSA :	75.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	3.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00484 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00207 mg/ml ; 0.00000478 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.64
Solubility :	0.0000991 mg/ml ; 0.000000229 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.55

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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