4-(2-(2-Ethoxyphenyl)hydrazono)-5-methyl-2-(4-phenylthiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one

Introduction

CAS No. :	331244-89-4	MDL No. :	MFCD01246556
Formula :	C21H19N5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRLVHADVOGFZOZ-UHFFFAOYSA-N
M.W :	405.47	Pubchem ID :	3101542
Synonyms :	Bax Activator Molecule 7	Chemical Name :	4-(2-(2-Ethoxyphenyl)hydrazono)-5-methyl-2-(4-phenylthiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	123.21
TPSA :	107.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	4.85
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.3
Solubility :	0.00205 mg/ml ; 0.00000506 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.59
Solubility :	0.000104 mg/ml ; 0.000000257 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.34
Solubility :	0.0000186 mg/ml ; 0.0000000458 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

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

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