Canonical Smiles : Coc1=C(C=C2C(=C1)C3Cc(Cc4N3Cccc4)Oc(=O)C=Cc5=Cc2=C(C=C5)O)Oc
Inchi Key : Wczwuyyjzvbkdz-Zqmqqcdvsa-N
IUPAC : (1S,13Z,17S,19S)-9-Hydroxy-4,5-Dimethoxy-16-Oxa-24-Azapentacyclo[15.7.1.18,12.02,7.019,24]Hexacosa-2,4,6,8,10,12(26),13-Heptaen-15-One
Pubchem ID : 6441299
Smiles : COc1cc2c(cc1OC)C1CC(CC3CCCCN31)OC(=O)C=Cc1ccc(O)c-2c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 435.2
Volume : 449.326
Density : 0.969
nHA : 6
nHD : 1
nRot : 2
nRing : 5
Max Ring : 24
nHet: 6
fChar : 0
nRig : 31
Flexibility : 0.065
Stereo Centers : 3
TPSA : 68.23
logS : -3.211
logP: 4.217
logD7.4 : 3.643
ABSORPTION
Caco-2 Permeability : -4.726
MDCK Permeability : 0.0000475274
Pgp-inhibitor : 0.12
Pgp-substrate : 0.62
HIA : 0.01
F20% : 0.128
F30% : 0.055
DISTRIBUTION
PPB : 0.971672
VD : 1.046
BBB Penetration : 0.775
Fu : 0.0321796
METABOLISM
CYP 1A2 inhibitor : 0.102
CYP 1A2 substrate : 0.848
CYP 2C19 inhibitor : 0.123
CYP 2C19 substrate : 0.91
CYP 2C9 inhibitor : 0.063
CYP 2C9 substrate : 0.901
CYP 2D6 inhibitor : 0.944
CYP 2D6 substrate : 0.926
CYP 3A4 inhibitor : 0.216
CYP 3A4 substrate : 0.876
|
|
MEDICINAL CHEMISTRY
QED : 0.69
SAscore : 5.37
Fsp : 0.423
MCE-18 : 94.135
NPscore : 1.903
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.863
H-HT : 0.728
DILI : 0.637
AMES Toxicity : 0.67
Rat Oral Acute Toxicity : 0.212
FDAMDD : 0.964
Skin Sensitization : 0.923
Carcinogencity : 0.056
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.719
Bioconcentration Factor : 1.596
IGC50 : 5.152
LC50FM : 4.068
LC50DM : 6.847
NR-AR : 0.339
NR-AR-LBD: 0.024
NR-AhR : 0.906
NR-Aromatase : 0.032
NR-ER : 0.263
NR-ER-LBD : 0.082
NR-PPAR-gamma : 0.036
SR-ARE : 0.761
SR-ATAD5 : 0.23
SR-HSE : 0.584
SR-MMP : 0.728
SR-p53 : 0.851
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.669
t1/2 : 0.482
|