(S)-(1,2,3,4-Tetrahydroisoquinolin-3-yl)methanol

Introduction

CAS No. :	18881-17-9	MDL No. :	MFCD01631316
Formula :	C10H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSKDXMLMMQFHGW-JTQLQIEISA-N
M.W :	163.22	Pubchem ID :	776757
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.75
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.18 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	11.8 mg/ml ; 0.0721 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.221 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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