456-42-8|1-(Chloromethyl)-3-fluorobenzene

Introduction

CAS No. :	456-42-8	MDL No. :	MFCD00000904
Formula :	C7H6ClF	Boiling Point :	-
Linear Structure Formula :	C6H4(F)CH2Cl	InChI Key :	XBDXMDVEZLOGMC-UHFFFAOYSA-N
M.W :	144.57	Pubchem ID :	9974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.16
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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.178 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.543 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0306 mg/ml ; 0.000212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P233-P241-P242-P264-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P235-P501	UN#:	2920
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

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