651734-52-0|4-(Benzylamino)-3,5-difluoro-2,6-dimethoxybenzoic acid

Introduction

CAS No. :	651734-52-0	MDL No. :	MFCD29047016
Formula :	C16H15F2NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WJARTJXTFKFRFB-UHFFFAOYSA-N
M.W :	323.29	Pubchem ID :	18444811
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.09
TPSA :	67.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0551 mg/ml ; 0.00017 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0223 mg/ml ; 0.0000691 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.000941 mg/ml ; 0.00000291 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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