Isobutyrohydrazide

Introduction

CAS No. :	3619-17-8	MDL No. :	MFCD00025122
Formula :	C4H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLNNJQXIITYYTN-UHFFFAOYSA-N
M.W :	102.14	Pubchem ID :	19239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.05
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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	-0.63
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.06
Solubility :	116.0 mg/ml ; 1.14 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.05
Solubility :	90.0 mg/ml ; 0.881 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.27
Solubility :	55.0 mg/ml ; 0.538 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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