3340-78-1 2-Phenyl-1,2,3,4-tetrahydroisoquinoline

Introduction

CAS No. :	3340-78-1	MDL No. :	MFCD18452288
Formula :	C15H15N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ONQBUHWENXKHHP-UHFFFAOYSA-N
M.W :	209.29	Pubchem ID :	11321753
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.92
TPSA :	3.24 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) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0279 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.0993 mg/ml ; 0.000474 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00171 mg/ml ; 0.00000818 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

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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