(6R,7S,12aR)-5,6,7,8-Tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene

Introduction

CAS No. :	61281-38-7	MDL No. :	MFCD09026934
Formula :	C24H32O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEJFTTRHGBKKEI-OKILXGFUSA-N
M.W :	416.51	Pubchem ID :	155256
Synonyms :	Schizandrin-A;Wuweizisu-A;Deoxyschisandrin;Deoxyschizandrin	Chemical Name :	(6R,7S,12aR)-5,6,7,8-Tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	117.88
TPSA :	55.38 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) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.24
Log Po/w (XLOGP3) :	5.26
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	4.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.64
Solubility :	0.000963 mg/ml ; 0.00000231 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.17
Solubility :	0.00028 mg/ml ; 0.000000672 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.01
Solubility :	0.0000406 mg/ml ; 0.0000000975 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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