4-(2-(1-(p-Tolyl)ethylidene)hydrazinyl)benzenesulfonamide

Introduction

CAS No. :	1061214-06-9	MDL No. :
Formula :	C15H17N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCRSPJLUSHTDDS-SFQUDFHCSA-N
M.W :	303.38	Pubchem ID :	25015334
Synonyms :		Chemical Name :	4-(2-(1-(p-Tolyl)ethylidene)hydrazinyl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.69
TPSA :	92.93 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0808 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (Ali) :	-4.29
Solubility :	0.0154 mg/ml ; 0.0000508 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.00124 mg/ml ; 0.00000409 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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