1-Phenylisoquinoline

Introduction

CAS No. :	3297-72-1	MDL No. :	MFCD00093934
Formula :	C15H11N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LPCWDYWZIWDTCV-UHFFFAOYSA-N
M.W :	205.25	Pubchem ID :	137882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.18
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0144 mg/ml ; 0.0000699 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.72
Solubility :	0.0388 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000123 mg/ml ; 0.000000598 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.71

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

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