8-Methyl-1,2,3,4-tetrahydroquinoline

Introduction

CAS No. :	52601-70-4	MDL No. :	MFCD00218100
Formula :	C10H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIIPMCFBCZKCFB-UHFFFAOYSA-N
M.W :	147.22	Pubchem ID :	2774166
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.31
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.217 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.402 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0333 mg/ml ; 0.000226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

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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