(2S,4R)-N-((1S,2S)-2-Chloro-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2

Introduction

CAS No. :	21462-39-5	MDL No. :	MFCD07793327
Formula :	C18H34Cl2N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUODDLQVRAJAJM-XJQDNNTCSA-N
M.W :	461.44	Pubchem ID :	16051951
Synonyms :	Clindamycin hydrochloride	Chemical Name :	(2S,4R)-N-((1S,2S)-2-Chloro-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	118.15
TPSA :	127.56 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0423 mg/ml ; 0.0000917 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.0023 mg/ml ; 0.00000499 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	29.2 mg/ml ; 0.0634 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.66

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

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