(1R,9S,E)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

Introduction

CAS No. :	87-44-5	MDL No. :	MFCD00075925
Formula :	C15H24	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	204.35	Pubchem ID :	-
Synonyms :	(-)-(E)-Caryophyllene;(−)-trans-Caryophyllene;E-Caryophyllene;CCRIS 8094;AI3-36121;Caryophyllene;NSC 11906;(−)-β-caryophyllene	Chemical Name :	(1R,9S,E)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.78
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	4.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0278 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0164 mg/ml ; 0.0000801 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0349 mg/ml ; 0.000171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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