tert-Butyl (2-(2-acetylhydrazinyl)-2-oxoethyl)carbamate

Introduction

CAS No. :	388630-68-0	MDL No. :	MFCD24391891
Formula :	C9H17N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJQRYEPGZZLZEY-UHFFFAOYSA-N
M.W :	231.25	Pubchem ID :	59892150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	55.89
TPSA :	96.53 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) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-0.84
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	57.1 mg/ml ; 0.247 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	10.3 mg/ml ; 0.0447 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	5.4 mg/ml ; 0.0233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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