2,2-Dichloro-N-((1R,2S)-3-fluoro-1-hydroxy-1-(4-(methylsulfonyl)phenyl)propan-2-yl)acetamide

Introduction

CAS No. :	73231-34-2	MDL No. :	MFCD00864834
Formula :	C12H14Cl2FNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYIRNRDRBQJXIF-NXEZZACHSA-N
M.W :	358.21	Pubchem ID :	114811
Synonyms :	SCH-25298;(-)-Florfenicol;thiamphenicol, 3-fluoro.;Aquafen;Nuflor	Chemical Name :	2,2-Dichloro-N-((1R,2S)-3-fluoro-1-hydroxy-1-(4-(methylsulfonyl)phenyl)propan-2-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.54
TPSA :	91.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.84 mg/ml ; 0.00514 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.93 mg/ml ; 0.00539 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0252 mg/ml ; 0.0000705 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P260-P264-P270-P273-P280-P308+P313-P391-P405-P501	UN#:	3077
Hazard Statements:	H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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