(4aS,7R)-1,4a-Dimethyl-7-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one

Introduction

CAS No. :	473-08-5	MDL No. :	MFCD09839027
Formula :	C15H22O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUFXJZXMWHNCEH-DOMZBBRYSA-N
M.W :	218.33	Pubchem ID :	6452086
Synonyms :	(+)-α-Cyperone;α-Cyperone	Chemical Name :	(4aS,7R)-1,4a-Dimethyl-7-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.98
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0657 mg/ml ; 0.000301 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0306 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0283 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

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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