96736-00-4 4-(2-(tert-Butoxycarbonyl)hydrazinyl)benzoic acid

Introduction

CAS No. :	96736-00-4	MDL No. :	MFCD06656437
Formula :	C12H16N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FRMCTSPNGUPJRR-UHFFFAOYSA-N
M.W :	252.27	Pubchem ID :	2755984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.45
TPSA :	87.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	1.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.478 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0391 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.42 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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

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