1260641-86-8 6-Fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

Introduction

CAS No. :	1260641-86-8	MDL No. :	MFCD04114844
Formula :	C10H10FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXOUVNLVPPEGSB-UHFFFAOYSA-N
M.W :	195.19	Pubchem ID :	53408412
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.32
TPSA :	49.33 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) :	-8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-1.06
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	45.4 mg/ml ; 0.233 mol/l
Class :	Very soluble
Log S (Ali) :	0.51
Solubility :	636.0 mg/ml ; 3.26 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.385 mg/ml ; 0.00197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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