8-Hydroxy-1,1,7,7-tetramethyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde

Introduction

CAS No. :	115662-09-4	MDL No. :	MFCD00142785
Formula :	C17H23NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBVWJSQPIHQKQJ-UHFFFAOYSA-N
M.W :	273.37	Pubchem ID :	737089
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.31
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0119 mg/ml ; 0.0000434 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.8
Solubility :	0.00431 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0139 mg/ml ; 0.0000509 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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