Cyanoacetohydrazide

Introduction

CAS No. :	140-87-4	MDL No. :	MFCD00007611
Formula :	C3H5N3O	Boiling Point :	-
Linear Structure Formula :	NCCH2CONHNH2	InChI Key :	HPHBOJANXDKUQD-UHFFFAOYSA-N
M.W :	99.09	Pubchem ID :	8820
Synonyms :	Cyanoacetic hydrazide;2-Cyanoacetohydrazide

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	21.99
TPSA :	78.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.06
Log Po/w (XLOGP3) :	-1.32
Log Po/w (WLOGP) :	-1.11
Log Po/w (MLOGP) :	-1.4
Log Po/w (SILICOS-IT) :	-1.33
Consensus Log Po/w :	-1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.51
Solubility :	320.0 mg/ml ; 3.23 mol/l
Class :	Highly soluble
Log S (Ali) :	0.16
Solubility :	144.0 mg/ml ; 1.45 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.07
Solubility :	116.0 mg/ml ; 1.17 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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