2-Chloro-6-fluoro-3-methoxyaniline

Introduction

CAS No. :	1017777-58-0	MDL No. :	MFCD09832265
Formula :	C7H7ClFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMCMJQAVMDONLJ-UHFFFAOYSA-N
M.W :	175.59	Pubchem ID :	18444747
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.31
TPSA :	35.25 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.604 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.958 mg/ml ; 0.00546 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.154 mg/ml ; 0.000875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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