tert-Butyl 7-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate

Introduction

CAS No. :	1257855-77-8	MDL No. :	MFCD12923110
Formula :	C15H18F3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OIHPOPICHOVJKP-UHFFFAOYSA-N
M.W :	301.30	Pubchem ID :	57366402
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.63
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0404 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0452 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0138 mg/ml ; 0.0000459 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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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