N-Boc-2-(3-trifluoromethylphenyl)-DL-glycine

Introduction

CAS No. :	146621-92-3	MDL No. :	MFCD07388839
Formula :	C14H16F3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVMKZXKHKQKKFE-UHFFFAOYSA-N
M.W :	319.28	Pubchem ID :	22309176
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.54
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0981 mg/ml ; 0.000307 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.0141 mg/ml ; 0.000044 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0736 mg/ml ; 0.000231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

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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