2-(2-Nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione

Introduction

CAS No. :	104206-65-7	MDL No. :	MFCD01752192
Formula :	C14H10F3NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUBCNLGXQFSTLU-UHFFFAOYSA-N
M.W :	329.23	Pubchem ID :	115355
Synonyms :	NTBC;Nitisone;brand name: Orfadin.;SC0735	Chemical Name :	2-(2-Nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.78
TPSA :	97.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.179 mg/ml ; 0.000543 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.034 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0521 mg/ml ; 0.000158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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