(2-Amino-5-methylphenyl)(phenyl)methanone

Introduction

CAS No. :	17852-28-7	MDL No. :	MFCD00156832
Formula :	C14H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZPDVYDLHYUTQS-UHFFFAOYSA-N
M.W :	211.26	Pubchem ID :	87335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.69
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0352 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0172 mg/ml ; 0.0000817 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00267 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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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