6940-78-9|1-Bromo-4-chlorobutane

Introduction

CAS No. :	6940-78-9	MDL No. :	MFCD00001010
Formula :	C4H8BrCl	Boiling Point :	-
Linear Structure Formula :	ClCH2CH2CH2CH2Br	InChI Key :	NIDSRGCVYOEDFW-UHFFFAOYSA-N
M.W :	171.46	Pubchem ID :	81364
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.01
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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.22 mg/ml ; 0.00712 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	2.03 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.187 mg/ml ; 0.00109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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