536-40-3 4-Chlorobenzhydrazide

Introduction

CAS No. :	536-40-3	MDL No. :	MFCD00007603
Formula :	C7H7ClN2O	Boiling Point :	-
Linear Structure Formula :	H2NNHC(O)C6H4Cl	InChI Key :	PKBGHORNUFQAAW-UHFFFAOYSA-N
M.W :	170.60	Pubchem ID :	10816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.35
TPSA :	55.12 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.09 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	1.99 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.383 mg/ml ; 0.00224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

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

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