(4-Aminophenyl)(phenyl)methanone

Introduction

CAS No. :	1137-41-3	MDL No. :	MFCD00007895
Formula :	C13H11NO	Boiling Point :	-
Linear Structure Formula :	C6H5C(O)C6H4NH2	InChI Key :	RBKHNGHPZZZJCI-UHFFFAOYSA-N
M.W :	197.23	Pubchem ID :	14346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.72
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.111 mg/ml ; 0.000564 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.099 mg/ml ; 0.000502 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00612 mg/ml ; 0.000031 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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