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

Introduction

CAS No. :	6153-64-6	MDL No. :	MFCD00151234
Formula :	C22H28N2O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	496.46	Pubchem ID :	-
Synonyms :		Chemical Name :	(4S,4aR,5S,5aR,6S,12aS)-4-(Dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide dihydrate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.41
Num. rotatable bonds :	2
Num. H-bond acceptors :	12.0
Num. H-bond donors :	9.0
Molar Refractivity :	117.48
TPSA :	220.31 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-1.85
Log Po/w (WLOGP) :	-1.48
Log Po/w (MLOGP) :	-4.35
Log Po/w (SILICOS-IT) :	-1.47
Consensus Log Po/w :	-1.65

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	8.88 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (Ali) :	-2.26
Solubility :	2.74 mg/ml ; 0.00552 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	49.5 mg/ml ; 0.0998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	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