(3R,3aS,6R,7R,8aS)-3,6,8,8-Tetramethyloctahydro-1H-3a,7-methanoazulen-6-yl acetate

Introduction

CAS No. :	77-54-3	MDL No. :	MFCD00077764
Formula :	C17H28O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	264.40	Pubchem ID :	-
Synonyms :	Cedranyl acetate;Cedrol acetate	Chemical Name :	(3R,3aS,6R,7R,8aS)-3,6,8,8-Tetramethyloctahydro-1H-3a,7-methanoazulen-6-yl acetate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.29
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	4.04
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0243 mg/ml ; 0.0000917 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.00772 mg/ml ; 0.0000292 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0391 mg/ml ; 0.000148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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