2-Chloro-4-fluoro-5-methylaniline

Introduction

CAS No. :	124185-35-9	MDL No. :	MFCD00055369
Formula :	C7H7ClFN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXINUINVVAJJSE-UHFFFAOYSA-N
M.W :	159.59	Pubchem ID :	2724818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.78
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.29 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.487 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.0783 mg/ml ; 0.000491 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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