Methyl 5-amino-2-fluoro-4-methylbenzoate

Introduction

CAS No. :	1504965-88-1	MDL No. :	MFCD23863661
Formula :	C9H10FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JEGPFOWHUQYGMT-UHFFFAOYSA-N
M.W :	183.18	Pubchem ID :	68202726
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.05
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.24 mg/ml ; 0.00679 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	0.987 mg/ml ; 0.00539 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.303 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine