2-Chloro-1-fluoro-4-methylbenzene

Introduction

CAS No. :	1513-25-3	MDL No. :	MFCD00079730
Formula :	C7H6ClF	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKNQPNLSEBWZKX-UHFFFAOYSA-N
M.W :	144.57	Pubchem ID :	2736589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.38
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0597 mg/ml ; 0.000413 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.115 mg/ml ; 0.000794 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0319 mg/ml ; 0.000221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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