(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-oc

Introduction

CAS No. :	13614-98-7	MDL No. :	MFCD00083669
Formula :	C23H28ClN3O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTJXVDPDEQKTCV-VQAITOIOSA-N
M.W :	493.94	Pubchem ID :	54685925
Synonyms :	Minocycline HCl;CL 59806	Chemical Name :	(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-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 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	125.54
TPSA :	164.63 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) :	-8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	-0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.21 mg/ml ; 0.000426 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0636 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	3.76 mg/ml ; 0.0076 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.15

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine