(2-Bromomethyl)-4-chloro-1-nitrobenzene

Introduction

CAS No. :	31577-25-0	MDL No. :	MFCD11848697
Formula :	C7H5BrClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHAYQRXZTHPSEK-UHFFFAOYSA-N
M.W :	250.48	Pubchem ID :	12423127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.11
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0911 mg/ml ; 0.000364 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0808 mg/ml ; 0.000322 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0553 mg/ml ; 0.000221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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