Decahydroquinoline

Introduction

CAS No. :	2051-28-7	MDL No. :	MFCD00006695
Formula :	C9H17N	Boiling Point :	-
Linear Structure Formula :	C6H4(CH2)3NHH6	InChI Key :	POTIYWUALSJREP-UHFFFAOYSA-N
M.W :	139.24	Pubchem ID :	92911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.87
TPSA :	12.03 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.54 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	1.88 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	1.6 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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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