1-(1-Chloroethyl)-4-fluorobenzene

Introduction

CAS No. :	456-16-6	MDL No. :	MFCD06376752
Formula :	C8H8ClF	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWOBTWLZWFIELC-UHFFFAOYSA-N
M.W :	158.60	Pubchem ID :	4961739
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.97
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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.169 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.541 mg/ml ; 0.00341 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0306 mg/ml ; 0.000193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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