1-(Bromomethyl)-4-chloro-2,5-difluorobenzene

Introduction

CAS No. :	945262-21-5	MDL No. :	MFCD11847042
Formula :	C7H4BrClF2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBSFCZCGSJARIR-UHFFFAOYSA-N
M.W :	241.46	Pubchem ID :	53403079
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.2
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.042 mg/ml ; 0.000174 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.249 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.83
Solubility :	0.00353 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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