4-((2S,4R)-1-Acetyl-4-((4-chlorophenyl)amino)-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzoic acid

Introduction

CAS No. :	1300031-52-0	MDL No. :	MFCD28144683
Formula :	C25H23ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FAWSUKOIROHXAP-NPMXOYFQSA-N
M.W :	434.91	Pubchem ID :	52912222
Synonyms :	I-BET726	Chemical Name :	4-((2S,4R)-1-Acetyl-4-((4-chlorophenyl)amino)-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.29
TPSA :	69.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	5.11
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	4.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000581 mg/ml ; 0.00000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.35
Solubility :	0.000195 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.79
Solubility :	0.00000704 mg/ml ; 0.0000000162 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.72

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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