(1S,3aR,4R,8aS)-7-isopropyl-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-1,4-diol

Introduction

CAS No. :	87701-68-6	MDL No. :	MFCD13195570
Formula :	C15H26O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWQURBSTAIRNAE-BARDWOONSA-N
M.W :	238.37	Pubchem ID :	10988340
Synonyms :	(+)-Alismoxide	Chemical Name :	(1S,3aR,4R,8aS)-7-isopropyl-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-1,4-diol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.92
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.644 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.642 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.998 mg/ml ; 0.00419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.6

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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