4-Amino-N-isopropylbenzamide

Introduction

CAS No. :	774-67-4	MDL No. :	MFCD00973891
Formula :	C10H14N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MTCRMEXPYUBMTJ-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	9812917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.46
TPSA :	55.12 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) :	1.77
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.14 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.49 mg/ml ; 0.00835 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.246 mg/ml ; 0.00138 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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