2-Methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)pr

Introduction

CAS No. :	915019-65-7	MDL No. :
Formula :	C30H23N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOGKUKXHTYWRGZ-UHFFFAOYSA-N
M.W :	469.54	Pubchem ID :	11977753
Synonyms :	BEZ235;NVP-BEZ235	Chemical Name :	2-Methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	29
Fraction Csp3 :	0.13
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	143.85
TPSA :	76.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	5.23
Log Po/w (WLOGP) :	5.89
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	5.36
Consensus Log Po/w :	4.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.44
Solubility :	0.000169 mg/ml ; 0.00000036 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.58
Solubility :	0.000122 mg/ml ; 0.00000026 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.96
Solubility :	0.0000000516 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.39

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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