(4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,

Introduction

CAS No. :	64-73-3	MDL No. :	MFCD00082371
Formula :	C21H22Cl2N2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OAPVUSSHCBRCOL-KBHRXELFSA-N
M.W :	501.31	Pubchem ID :	54686764
Synonyms :	Demeclocycline (hydrochloride);Demethyltetracycline;Demethylchlortetracycline;Demeclocycline HCl	Chemical Name :	(4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	117.5
TPSA :	181.62 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) :	-9.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-1.6
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	-0.21

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.396 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.122 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	7.73 mg/ml ; 0.0154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317-H351-H361	Packing Group:	N/A
GHS Pictogram:

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