Methyl 2-amino-4-chloro-5-iodobenzoate

Introduction

CAS No. :	199850-56-1	MDL No. :	MFCD11977364
Formula :	C8H7ClINO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGCFYZJEPDVXQD-UHFFFAOYSA-N
M.W :	311.50	Pubchem ID :	10852539
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.85
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0471 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0651 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0674 mg/ml ; 0.000216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.82

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

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