Methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate

Introduction

CAS No. :	872624-52-7	MDL No. :	MFCD11111107
Formula :	C9H7F3INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILCBGAMVQYUDFL-UHFFFAOYSA-N
M.W :	345.06	Pubchem ID :	53436880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.84
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.84
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0299 mg/ml ; 0.0000866 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.95
Solubility :	0.0387 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.042 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

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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