7-Methoxy-4-methylquinoline hydrochloride

Introduction

CAS No. :	1807542-80-8	MDL No. :	MFCD21647759
Formula :	C11H12ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ASPBFHKBKREDAS-UHFFFAOYSA-N
M.W :	209.67	Pubchem ID :	91844427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.17
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0389 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0629 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0129 mg/ml ; 0.0000615 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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