N-Isopropyl-2-chloroacetamide

Introduction

CAS No. :	2895-21-8	MDL No. :	MFCD00068034
Formula :	C5H10ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GYPNJSBBOATUPK-UHFFFAOYSA-N
M.W :	135.59	Pubchem ID :	76171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.95
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	11.1 mg/ml ; 0.0818 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	9.41 mg/ml ; 0.0694 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	2.75 mg/ml ; 0.0203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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