(6S,7S,13aR)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]be

Introduction

CAS No. :	58546-54-6	MDL No. :	MFCD01941645
Formula :	C23H28O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	416.46	Pubchem ID :	-
Synonyms :	Gomisin A;TJN-101;Wuweizichun B;Gamma-Schisandrin;Besigomsin;Schizandrol B;Wuweizi alcohol-B	Chemical Name :	(6S,7S,13aR)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-6-ol

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	112.15
TPSA :	75.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.91
Solubility :	0.00511 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00271 mg/ml ; 0.00000652 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.15
Solubility :	0.000293 mg/ml ; 0.000000703 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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