2-Aminoethan-1-ol hemi((Z)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-yli

Introduction

CAS No. :	496775-62-3	MDL No. :
Formula :	C29H36N6O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJMJHIKGMVJYCW-UHFFFAOYSA-N
M.W :	564.63	Pubchem ID :	135449331
Synonyms :	Eltrombopag diethanolamine salt;SB-497115GR;SB497115，SB-497115-GR	Chemical Name :	2-Aminoethan-1-ol hemi((Z)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylate)

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	7.0
Molar Refractivity :	166.35
TPSA :	207.09 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.66
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	2.18

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.554 mg/ml ; 0.000981 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.149 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.45
Solubility :	0.0000201 mg/ml ; 0.0000000356 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H319-H412	Packing Group:	N/A
GHS Pictogram:

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