5,6,7,8-Tetrahydroquinoline-6-carboxylic acid

Introduction

CAS No. :	1256822-12-4	MDL No. :	MFCD18261171
Formula :	C10H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNMHRKQDWDPFKU-UHFFFAOYSA-N
M.W :	177.20	Pubchem ID :	21894658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.25
TPSA :	50.19 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.29 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	3.41 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.943 mg/ml ; 0.00532 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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