Methyl 4-chloro-2-methylquinoline-8-carboxylate

Introduction

CAS No. :	1234818-35-9	MDL No. :	N/A
Formula :	C12H10ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XGKKOOISRLHZEN-UHFFFAOYSA-N
M.W :	235.67	Pubchem ID :	53269439
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.0
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0641 mg/ml ; 0.000272 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0649 mg/ml ; 0.000275 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00385 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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

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