1,3,5-Trichloro-2-fluorobenzene

Introduction

CAS No. :	36556-33-9	MDL No. :	MFCD00060654
Formula :	C6H2Cl3F	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NCPNJBWUNXRYGW-UHFFFAOYSA-N
M.W :	199.44	Pubchem ID :	142093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.43
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) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.81

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0207 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0491 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.0059 mg/ml ; 0.0000296 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.59

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

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