1,2,3,4-Tetrahydroquinolin-4-amine

Introduction

CAS No. :	801156-77-4	MDL No. :	MFCD06796174
Formula :	C9H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	148.21	Pubchem ID :	-
Synonyms :

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 :	49.05
TPSA :	38.05 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.65 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	7.17 mg/ml ; 0.0484 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.318 mg/ml ; 0.00214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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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