(3S,3aS,5S,6R,8aS)-5-Isopropyl-3-methyl-8-methyleneoctahydro-6H-3a,6-epoxyazulen-6-ol

Introduction

CAS No. :	4871-97-0	MDL No. :	MFCD00272163
Formula :	C15H24O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QRMPRVXWPCLVNI-YYFQZIEXSA-N
M.W :	236.35	Pubchem ID :	14240392
Synonyms :	(-)-Curcumol;(−)-Curcumol	Chemical Name :	(3S,3aS,5S,6R,8aS)-5-Isopropyl-3-methyl-8-methyleneoctahydro-6H-3a,6-epoxyazulen-6-ol

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 :	1.0
Molar Refractivity :	69.73
TPSA :	29.46 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.228 mg/ml ; 0.000964 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.189 mg/ml ; 0.000801 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.467 mg/ml ; 0.00198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.52

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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