5-Methoxyisoquinoline-1-carbonitrile

Introduction

CAS No. :	90806-60-3	MDL No. :	MFCD23703376
Formula :	C11H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VGOWSNRVKZXKNM-UHFFFAOYSA-N
M.W :	184.19	Pubchem ID :	13754284
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.95
TPSA :	45.91 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.301 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.346 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0224 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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

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