TFA-ap-dU

Introduction

CAS No. :	115899-40-6	MDL No. :	MFCD28134648
Formula :	C14H14F3N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCKMZBZCHQQZRJ-IVZWLZJFSA-N
M.W :	377.27	Pubchem ID :	10894132
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	78.66
TPSA :	133.65 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) :	-9.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	-0.91
Log Po/w (WLOGP) :	-0.78
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	-0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	13.5 mg/ml ; 0.0358 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	14.6 mg/ml ; 0.0386 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	16.1 mg/ml ; 0.0427 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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