Methyl 4-hydrazinylbenzoate hydrochloride

Introduction

CAS No. :	6296-89-5	MDL No. :	MFCD01325154
Formula :	C8H11ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MXSGRGCOQOKOEH-UHFFFAOYSA-N
M.W :	202.64	Pubchem ID :	2788448
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.89
TPSA :	64.35 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.579 mg/ml ; 0.00286 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.18 mg/ml ; 0.00089 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.41 mg/ml ; 0.00695 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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