1118-69-0|N-Isopropylacetamide

Introduction

CAS No. :	1118-69-0	MDL No. :	MFCD00085718
Formula :	C5H11NO	Boiling Point :	No data available
Linear Structure Formula :	CH3CONH(CH(CH3)2)	InChI Key :	PDUSWJORWQPNRP-UHFFFAOYSA-N
M.W :	101.15	Pubchem ID :	136874
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.15
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	28.6 mg/ml ; 0.282 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	30.9 mg/ml ; 0.305 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	9.82 mg/ml ; 0.0971 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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