Ethyl 4-([1,1'-biphenyl]-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Introduction

CAS No. :	1099644-42-4	MDL No. :	MFCD28133391
Formula :	C27H29NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULFUJLFTRWWLPO-UHFFFAOYSA-N
M.W :	415.52	Pubchem ID :	44135961
Synonyms :		Chemical Name :	Ethyl 4-([1,1'-biphenyl]-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	126.91
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	5.26
Log Po/w (WLOGP) :	5.14
Log Po/w (MLOGP) :	3.72
Log Po/w (SILICOS-IT) :	5.87
Consensus Log Po/w :	4.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.000855 mg/ml ; 0.00000206 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.17
Solubility :	0.000279 mg/ml ; 0.000000672 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.6
Solubility :	0.00000104 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.45

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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