3-Hydrazinylpropanenitrile

Introduction

CAS No. :	353-07-1	MDL No. :	MFCD00043620
Formula :	C3H7N3	Boiling Point :	-
Linear Structure Formula :	NH2NHCH2CH2CN	InChI Key :	VIHRIIARIFUQLC-UHFFFAOYSA-N
M.W :	85.11	Pubchem ID :	136177
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	21.79
TPSA :	61.84 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	-1.26
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-1.07
Consensus Log Po/w :	-0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.56
Solubility :	308.0 mg/ml ; 3.62 mol/l
Class :	Highly soluble
Log S (Ali) :	0.46
Solubility :	244.0 mg/ml ; 2.87 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	37.2 mg/ml ; 0.437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P280-P301+P310-P305+P351+P338-P310	UN#:	2927
Hazard Statements:	H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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