56433-00-2 1-(Bromomethyl)-3-chloro-2-nitrobenzene

Introduction

CAS No. :	56433-00-2	MDL No. :	MFCD17168787
Formula :	C7H5BrClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQAIAXUOYCTOOS-UHFFFAOYSA-N
M.W :	250.48	Pubchem ID :	12232551
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 :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0823 mg/ml ; 0.000329 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0683 mg/ml ; 0.000273 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 :	1.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine