Pentanehydrazide

Introduction

CAS No. :	38291-82-6	MDL No. :	MFCD00025137
Formula :	C5H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJBQYCIDGYKEMN-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	93202
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.86
TPSA :	55.12 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	68.9 mg/ml ; 0.593 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	29.5 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	9.91 mg/ml ; 0.0853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P370+P378-P403+P233-P501	UN#:	1325
Hazard Statements:	H228-H302-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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