Adipohydrazide

Introduction

CAS No. :	1071-93-8	MDL No. :	MFCD00007614
Formula :	C6H14N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBVAQQYNSHJXBV-UHFFFAOYSA-N
M.W :	174.20	Pubchem ID :	66117
Synonyms :		Chemical Name :	Adipohydrazide

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	42.37
TPSA :	110.24 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) :	-8.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	-2.06
Log Po/w (WLOGP) :	-1.47
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	-1.74
Consensus Log Po/w :	-1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.84
Solubility :	1200.0 mg/ml ; 6.91 mol/l
Class :	Highly soluble
Log S (Ali) :	0.27
Solubility :	325.0 mg/ml ; 1.87 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	29.0 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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