118864-75-8 (S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline

Introduction

CAS No. :	118864-75-8	MDL No. :	MFCD08692036
Formula :	C15H15N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRTRSEDVLBBFJZ-HNNXBMFYSA-N
M.W :	209.29	Pubchem ID :	1382087
Synonyms :		Chemical Name :	(S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.27
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0619 mg/ml ; 0.000296 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.242 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.000562 mg/ml ; 0.00000269 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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