Canonical Smiles : CC1=C2C(=CC=C1)OC(=O)C3=C2OC(C4C3CC5(CC4C6=C(O5)C7=C(C=CC=C7OC6=O)C)C)(C)C
Inchi Key : KWMLMQWHPIAPEG-CQAUVWNBSA-N
IUPAC : (1S,2S,15R,17R)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
Pubchem ID : 11785002
Smiles : Cc1cccc2oc(=O)c3c(c12)OC1(C)CC3C2C(C1)c1c(c3c(C)cccc3oc1=O)OC2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 484.19
Volume : 493.918
Density : 0.98
nHA : 6
nHD : 0
nRot : 0
nRing : 7
Max Ring : 28
nHet: 6
fChar : 0
nRig : 37
Flexibility : 0
Stereo Centers : 4
TPSA : 78.88
logS : -3.779
logP: 6.857
logD7.4 : 4.744
ABSORPTION
Caco-2 Permeability : -4.891
MDCK Permeability : 0.000020357
Pgp-inhibitor : 0.999
Pgp-substrate : 0.001
HIA : 0.032
F20% : 0.006
F30% : 0.007
DISTRIBUTION
PPB : 0.985478
VD : 0.414
BBB Penetration : 0.012
Fu : 0.021528
METABOLISM
CYP 1A2 inhibitor : 0.102
CYP 1A2 substrate : 0.963
CYP 2C19 inhibitor : 0.648
CYP 2C19 substrate : 0.89
CYP 2C9 inhibitor : 0.856
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.148
CYP 3A4 inhibitor : 0.242
CYP 3A4 substrate : 0.905
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MEDICINAL CHEMISTRY
QED : 0.28
SAscore : 5.207
Fsp : 0.4
MCE-18 : 140
NPscore : 1.171
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.98
DILI : 0.978
AMES Toxicity : 0.045
Rat Oral Acute Toxicity : 0.971
FDAMDD : 0.853
Skin Sensitization : 0.054
Carcinogencity : 0.383
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.02
Bioconcentration Factor : 2.624
IGC50 : 4.833
LC50FM : 5.325
LC50DM : 6.253
NR-AR : 0.005
NR-AR-LBD: 0.005
NR-AhR : 0.724
NR-Aromatase : 0.898
NR-ER : 0.092
NR-ER-LBD : 0.673
NR-PPAR-gamma : 0.371
SR-ARE : 0.732
SR-ATAD5 : 0.023
SR-HSE : 0.057
SR-MMP : 0.825
SR-p53 : 0.852
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.29
t1/2 : 0.017
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