5202-89-1|Methyl 2-amino-5-chlorobenzoate

Introduction

CAS No. :	5202-89-1	MDL No. :	MFCD00007837
Formula :	C8H8ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IGHVUURTQGBABT-UHFFFAOYSA-N
M.W :	185.61	Pubchem ID :	78878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	47.14
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0914 mg/ml ; 0.000492 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0156 mg/ml ; 0.0000843 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.344 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

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

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