N-(4-Chlorophenyl)-2-chloroacetamide

Introduction

CAS No. :	3289-75-6	MDL No. :	MFCD00018904
Formula :	C8H7Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDRCRMHFHHTVSN-UHFFFAOYSA-N
M.W :	204.05	Pubchem ID :	94920
Synonyms :		Chemical Name :	N-(4-Chlorophenyl)-2-chloroacetamide

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.56
TPSA :	29.1 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.406 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.634 mg/ml ; 0.00311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0186 mg/ml ; 0.0000912 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P272-P280-P302+P352-P305+P351+P338-P310-P321-P333+P313-P363-P501	UN#:	3261
Hazard Statements:	H317-H318	Packing Group:	Ⅲ
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