Benzophenoneimine

Introduction

CAS No. :	1013-88-3	MDL No. :	MFCD00001760
Formula :	C13H11N	Boiling Point :	-
Linear Structure Formula :	C6H5C(NH)C6H5	InChI Key :	SXZIXHOMFPUIRK-UHFFFAOYSA-N
M.W :	181.23	Pubchem ID :	136809
Synonyms :		Chemical Name :	Benzophenoneimine

Physicochemical Properties

Num. heavy atoms :	14
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 :	59.49
TPSA :	23.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	3.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.054 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.065 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00179 mg/ml ; 0.00000986 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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

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