Canonical Smiles : Cn1Ccc2=Cc(=C(C3=C2C1Cc4=Cc=C(C=C4)Oc5=C6C(Cc7=Cc=C(O3)C=C7)N(Ccc6=Cc(=C5O)Oc)C)O)Oc
Inchi Key : Xioghhpvbvxqiv-Vsgbnlitsa-N
IUPAC : (11R,26R)-5,20-Dimethoxy-10,25-Dimethyl-2,17-Dioxa-10,25-Diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]Hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-Dodecaene-4,19-Diol
Pubchem ID : 197726
Smiles : COc1cc2c3c(c1O)Oc1ccc(cc1)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CCN1C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 594.27
Volume : 614.414
Density : 0.967
nHA : 8
nHD : 2
nRot : 2
nRing : 10
Max Ring : 0
nHet: 8
fChar : 0
nRig : 42
Flexibility : 0.048
Stereo Centers : 2
TPSA : 83.86
logS : -3.065
logP: 5.099
logD7.4 : 3.848
ABSORPTION
Caco-2 Permeability : -5.245
MDCK Permeability : 0.0000216358
Pgp-inhibitor : 0.999
Pgp-substrate : 0.057
HIA : 0.01
F20% : 0.008
F30% : 0.934
DISTRIBUTION
PPB : 0.878203
VD : 0.819
BBB Penetration : 0.162
Fu : 0.118616
METABOLISM
CYP 1A2 inhibitor : 0.056
CYP 1A2 substrate : 0.966
CYP 2C19 inhibitor : 0.059
CYP 2C19 substrate : 0.962
CYP 2C9 inhibitor : 0.049
CYP 2C9 substrate : 0.413
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.941
CYP 3A4 inhibitor : 0.037
CYP 3A4 substrate : 0.948
|
|
MEDICINAL CHEMISTRY
QED : 0.27
SAscore : 5.656
Fsp : 0.333
MCE-18 : 130
NPscore : 1.188
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.958
H-HT : 0.03
DILI : 0.052
AMES Toxicity : 0.119
Rat Oral Acute Toxicity : 0.146
FDAMDD : 0.96
Skin Sensitization : 0.927
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.22
Bioconcentration Factor : 1.58
IGC50 : 5.19
LC50FM : 7.856
LC50DM : 7.516
NR-AR : 0.143
NR-AR-LBD: 0.013
NR-AhR : 0.616
NR-Aromatase : 0.806
NR-ER : 0.197
NR-ER-LBD : 0.051
NR-PPAR-gamma : 0.087
SR-ARE : 0.717
SR-ATAD5 : 0.012
SR-HSE : 0.407
SR-MMP : 0.781
SR-p53 : 0.649
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.227
t1/2 : 0.416
|