114-83-0 1-Acetyl-2-phenylhydrazine

Introduction

CAS No. :	114-83-0	MDL No. :	MFCD00008672
Formula :	C8H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UICBCXONCUFSOI-UHFFFAOYSA-N
M.W :	150.18	Pubchem ID :	8247
Synonyms :	Phenylhydrazine acetate	Chemical Name :	1-Acetyl-2-phenylhydrazine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.56
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	5.74 mg/ml ; 0.0382 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	10.8 mg/ml ; 0.0722 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.228 mg/ml ; 0.00152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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