3373-00-0 6-Hydroxy-1,2,3,4-tetrahydroquinoline

Introduction

CAS No. :	3373-00-0	MDL No. :	MFCD00800243
Formula :	C9H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTJSPUFGQNVJJP-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	76897
Synonyms :		Chemical Name :	6-Hydroxy-1,2,3,4-tetrahydroquinoline

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.36
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.615 mg/ml ; 0.00413 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	0.876 mg/ml ; 0.00587 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.309 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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