1,1,7,7-Tetramethyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-8-ol

Introduction

CAS No. :	115704-83-1	MDL No. :	MFCD09264711
Formula :	C16H23NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBFKOHMQYNQBAR-UHFFFAOYSA-N
M.W :	245.36	Pubchem ID :	873610
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.92
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0133 mg/ml ; 0.0000541 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.00926 mg/ml ; 0.0000377 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0109 mg/ml ; 0.0000446 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.3

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

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