TFA-ap-dC

Introduction

CAS No. :	115899-38-2	MDL No. :	MFCD28134647
Formula :	C14H15F3N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKLUSVKQOCPUNW-IVZWLZJFSA-N
M.W :	376.29	Pubchem ID :	14768553
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 :	80.23
TPSA :	139.7 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	-1.14
Log Po/w (WLOGP) :	-0.48
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	19.1 mg/ml ; 0.0506 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	18.8 mg/ml ; 0.0499 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	29.5 mg/ml ; 0.0785 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.24

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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