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

Introduction

CAS No. :	40615-02-9	MDL No. :	MFCD01318268
Formula :	C9H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FBSQFLMMNVFTRT-UHFFFAOYSA-N
M.W :	148.21	Pubchem ID :	4055118
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 :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.19 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	5.26 mg/ml ; 0.0355 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:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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