1-Isopropyl-4-methylenebicyclo[3.1.0]hexane

Introduction

CAS No. :	3387-41-5	MDL No. :	MFCD00064917
Formula :	C10H16	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDVASEGYNIMXJL-UHFFFAOYSA-N
M.W :	136.23	Pubchem ID :	18818
Synonyms :	NSC 407278	Chemical Name :	1-Isopropyl-4-methylenebicyclo[3.1.0]hexane

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
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 :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	4.29
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.371 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.238 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.455 mg/ml ; 0.00334 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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