1-Bromocyclohex-1-ene

Introduction

CAS No. :	2044-08-8	MDL No. :	MFCD09878413
Formula :	C6H9Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBUMXSSCYUMVAW-UHFFFAOYSA-N
M.W :	161.04	Pubchem ID :	519775
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.24
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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.472 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.732 mg/ml ; 0.00454 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.17 mg/ml ; 0.00726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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