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

Introduction

CAS No. :	64-72-2	MDL No. :	MFCD26142699
Formula :	C22H24Cl2N2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	515.34	Pubchem ID :	-
Synonyms :	7-Chlorotetracycline hydrochloride;NSC 13252;Aureomycin monohydrochloride;7-Chlorotetracycline HCl;Chlortetracycline HCl	Chemical Name :	(4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.41
Num. rotatable bonds :	2
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	122.19
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) :	-9.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.367 mg/ml ; 0.000713 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.145 mg/ml ; 0.000281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	2.04 mg/ml ; 0.00395 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.11

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

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