(4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a

Introduction

CAS No. :	3963-95-9	MDL No. :	MFCD04972012
Formula :	C22H23ClN2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXPSARQTYDZXAO-CCHMMTNSSA-N
M.W :	478.88	Pubchem ID :	54685047
Synonyms :	Methacycline (hydrochloride);Rondomycin;6-methylene Oxytetracycline;Methacycline hydrochloride	Chemical Name :	(4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-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 :	0.32
Num. rotatable bonds :	2
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	117.62
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) :	-8.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	-0.71
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.328 mg/ml ; 0.000685 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0542 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	11.9 mg/ml ; 0.0248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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