(2R,3R,4S,5R,6R)-6-((1S,2S)-2-Chloro-1-((2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxamido)propyl)-4

Introduction

CAS No. :	24729-96-2	MDL No. :	MFCD11982855
Formula :	C18H34ClN2O8PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	504.96	Pubchem ID :	-
Synonyms :	Clindamycin 2-phosphate;U-28508;Evoclin;Clindagel;Clinda-Derm;Cleocin T;DARE-BV1;NSC 618653	Chemical Name :	(2R,3R,4S,5R,6R)-6-((1S,2S)-2-Chloro-1-((2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxamido)propyl)-4,5-dihydroxy-2-(methylthio)tetrahydro-2H-pyran-3-yl dihydrogen phosphate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	10
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	122.09
TPSA :	183.9 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	-1.22
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-0.1

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	14.5 mg/ml ; 0.0287 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	3.6 mg/ml ; 0.00713 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	254.0 mg/ml ; 0.504 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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