N,N'-Diphenylformamidine

Introduction

CAS No. :	622-15-1	MDL No. :	MFCD00003026
Formula :	C13H12N2	Boiling Point :	No data available
Linear Structure Formula :	C6H5NCHNHC6H5	InChI Key :	ZQUVDXMUKIVNOW-UHFFFAOYSA-N
M.W :	196.25	Pubchem ID :	94888
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 :	1.0
Molar Refractivity :	64.48
TPSA :	24.39 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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0963 mg/ml ; 0.000491 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.147 mg/ml ; 0.000751 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 :	2.6

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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