4-Fluorophenyl carbonochloridate

Introduction

CAS No. :	38377-38-7	MDL No. :	MFCD00013257
Formula :	C7H4ClFO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSBGPEACXKBQSX-UHFFFAOYSA-N
M.W :	174.56	Pubchem ID :	2733256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.28
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.293 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.342 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.184 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3277
Hazard Statements:	H301-H311-H314-H331	Packing Group:	Ⅱ
GHS Pictogram:

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