Ethyl 6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride

Introduction

CAS No. :	1822454-85-2	MDL No. :	MFCD28155351
Formula :	C12H15ClFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOYJLIMBQWIAAP-UHFFFAOYSA-N
M.W :	259.70	Pubchem ID :	86767518
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.41
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.154 mg/ml ; 0.000593 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.172 mg/ml ; 0.000663 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0397 mg/ml ; 0.000153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

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

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