7-Amino-1,2,3,4-tetrahydroquinoline

Introduction

CAS No. :	153856-89-4	MDL No. :	MFCD08063884
Formula :	C9H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MAPBYCTYIMFIBU-UHFFFAOYSA-N
M.W :	148.21	Pubchem ID :	15219619
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.75
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	0.986 mg/ml ; 0.00666 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.41 mg/ml ; 0.00953 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.187 mg/ml ; 0.00126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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