4-((1-Butyl-3-phenylureido)methyl)-N-hydroxybenzamide

Introduction

CAS No. :	1403783-31-2	MDL No. :	MFCD28099804
Formula :	C19H23N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZWXMCPARMXZQV-UHFFFAOYSA-N
M.W :	341.40	Pubchem ID :	71462653
Synonyms :		Chemical Name :	4-((1-Butyl-3-phenylureido)methyl)-N-hydroxybenzamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	96.67
TPSA :	81.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.165 mg/ml ; 0.000484 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0337 mg/ml ; 0.0000987 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.65
Solubility :	0.000766 mg/ml ; 0.00000224 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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

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