(Z)-3-(2,4-Dimethyl-5-((2-oxoindolin-3-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid

Introduction

CAS No. :	210644-62-5	MDL No. :	MFCD09743433
Formula :	C18H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHFDRBXTEDBWCZ-ZROIWOOFSA-N
M.W :	310.35	Pubchem ID :	5329099
Synonyms :	SU6668;(Z)-TSU-68;(Z)-SU6668	Chemical Name :	(Z)-3-(2,4-Dimethyl-5-((2-oxoindolin-3-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	92.77
TPSA :	82.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	2.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.168 mg/ml ; 0.000543 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0777 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.000801 mg/ml ; 0.00000258 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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