(4aR,10aS)-5,6-Dihydroxy-7-isopropyl-1,1-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carbo

Introduction

CAS No. :	3650-09-7	MDL No. :	MFCD02259459
Formula :	C20H28O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QRYRORQUOLYVBU-VBKZILBWSA-N
M.W :	332.43	Pubchem ID :	65126
Synonyms :	Rosamox™;Salvin;RoseOx®	Chemical Name :	(4aR,10aS)-5,6-Dihydroxy-7-isopropyl-1,1-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	95.43
TPSA :	77.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.03
Solubility :	0.00307 mg/ml ; 0.00000923 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.000183 mg/ml ; 0.000000551 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0233 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.81

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

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