N-Phenylbenzamidine

Introduction

CAS No. :	1527-91-9	MDL No. :	MFCD00019730
Formula :	C13H12N2	Boiling Point :	No data available
Linear Structure Formula :	C6H5CNHNHC6H5	InChI Key :	MPYOKHFSBKUKPQ-UHFFFAOYSA-N
M.W :	196.25	Pubchem ID :	200127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.83
TPSA :	35.88 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.136 mg/ml ; 0.000695 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.15 mg/ml ; 0.000764 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.0017 mg/ml ; 0.00000865 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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