Poly(1,2-dihydro-2,2,4-trimethylquinoline)

Introduction

CAS No. :	26780-96-1	MDL No. :	MFCD00238760
Formula :	(C12H15N)x	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZNRLMGFXSPUZNR-UHFFFAOYSA-N
M.W :	-	Pubchem ID :	8981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.12
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.173 mg/ml ; 0.000998 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.363 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0116 mg/ml ; 0.0000667 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P273-P301+P312+P330-P501	UN#:
Hazard Statements:	H302-H412	Packing Group:
GHS Pictogram:

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