1,5-Diphenylcarbohydrazide

Introduction

CAS No. :	140-22-7	MDL No. :	MFCD00003013
Formula :	C13H14N4O	Boiling Point :	-
Linear Structure Formula :	C6H5NHNHC(O)NHNHC6H5	InChI Key :	KSPIHGBHKVISFI-UHFFFAOYSA-N
M.W :	242.28	Pubchem ID :	8789
Synonyms :		Chemical Name :	1,5-Diphenylcarbohydrazide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	4.0
Molar Refractivity :	70.77
TPSA :	65.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	1.3
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0953 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0168 mg/ml ; 0.0000695 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00203 mg/ml ; 0.00000839 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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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