(1S,2aR,3aS,3bS,4R,5aR,6R,7R,9S,9aS,9bR,11R,11aR,14R)-1-(Furan-3-yl)-4,9,14-trihydroxy-3b,6,11a-trim

Introduction

CAS No. :	58812-37-6	MDL No. :	MFCD00210564
Formula :	C30H38O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	574.62	Pubchem ID :	-
Synonyms :	Chuanliansu;28-Deacetylsendanin;BRN-1674886 BRN 1674886;BRN1674886	Chemical Name :	(1S,2aR,3aS,3bS,4R,5aR,6R,7R,9S,9aS,9bR,11R,11aR,14R)-1-(Furan-3-yl)-4,9,14-trihydroxy-3b,6,11a-trimethyl-10-oxotetradecahydro-1H-6,9a-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxirene-7,11-diyl diacetate

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.77
Num. rotatable bonds :	5
Num. H-bond acceptors :	11.0
Num. H-bond donors :	3.0
Molar Refractivity :	138.59
TPSA :	165.26 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.3

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.147 mg/ml ; 0.000256 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.108 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.214 mg/ml ; 0.000372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	7.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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