2040-90-6|2-Chloro-6-fluorophenol

Introduction

CAS No. :	2040-90-6	MDL No. :	MFCD01631574
Formula :	C6H4ClFO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QIAQIYQASAWZPP-UHFFFAOYSA-N
M.W :	146.55	Pubchem ID :	2773710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.43
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	1.67
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.335 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	0.77 mg/ml ; 0.00525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.295 mg/ml ; 0.00201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P273-P272-P260-P270-P202-P201-P264-P280-P391-P308+P313-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314-H361-H317-H340-H411	Packing Group:	Ⅱ
GHS Pictogram:

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