3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene

Introduction

CAS No. :	13466-78-9	MDL No. :	MFCD00001315
Formula :	C10H16	Boiling Point :	-
Linear Structure Formula :	C6H7C(CH3)3	InChI Key :	BQOFWKZOCNGFEC-UHFFFAOYSA-N
M.W :	136.23	Pubchem ID :	26049
Synonyms :	(±)-Δ3-Carene;Delta-3-Carene;(±)-3-Carene;Carene	Chemical Name :	3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.22
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	4.29
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	3.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.049 mg/ml ; 0.00036 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0109 mg/ml ; 0.0000801 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	0.806 mg/ml ; 0.00592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.84

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P272-P273-P280-P301+P310-P303+P361+P353-P331-P333+P313-P362-P370+P378-P403+P235-P405-P501	UN#:	2319
Hazard Statements:	H225-H304-H315-H317-H412	Packing Group:	Ⅲ
GHS Pictogram:

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