1-(3,5-dimethylphenyl)-6-isopropylisoquinoline

Introduction

CAS No. :	1936437-58-9	MDL No. :	MFCD32067793
Formula :	C20H21N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYUORYRNDCCNPG-UHFFFAOYSA-N
M.W :	275.39	Pubchem ID :	130314270
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.69
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	5.62
Log Po/w (WLOGP) :	5.64
Log Po/w (MLOGP) :	4.2
Log Po/w (SILICOS-IT) :	6.08
Consensus Log Po/w :	5.03

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.000832 mg/ml ; 0.00000302 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.65
Solubility :	0.000611 mg/ml ; 0.00000222 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.81
Solubility :	0.00000423 mg/ml ; 0.0000000153 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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