Canonical Smiles : Cc(=O)Oc1Ccc(C2C1(C3Cc(C4(Cc3(Cc2)C=C4)Co)O)C)(C)C
Inchi Key : Rqsajmodgafrlo-Aldswxgrsa-N
IUPAC : [(1R,4R,8S,9R,10R,12R,13S)-12-Hydroxy-13-(Hydroxymethyl)-5,5,9-Trimethyl-8-Tetracyclo[11.2.1.01,10.04,9]Hexadec-14-Enyl] Acetate
Pubchem ID : 101665815
Smiles : CC(=O)OC1CCC(C)(C)C2CCC34C=CC(CO)(C3)C(O)CC4C12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 362.25
Volume : 384.73
Density : 0.942
nHA : 4
nHD : 2
nRot : 3
nRing : 4
Max Ring : 15
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.15
Stereo Centers : 7
TPSA : 66.76
logS : -3.94
logP: 2.571
logD7.4 : 2.326
ABSORPTION
Caco-2 Permeability : -4.841
MDCK Permeability : 0.0000211387
Pgp-inhibitor : 0.029
Pgp-substrate : 0.003
HIA : 0.01
F20% : 0.004
F30% : 0.103
DISTRIBUTION
PPB : 0.727561
VD : 1.203
BBB Penetration : 0.869
Fu : 0.398125
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.149
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.779
CYP 2C9 inhibitor : 0.062
CYP 2C9 substrate : 0.154
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.241
CYP 3A4 inhibitor : 0.657
CYP 3A4 substrate : 0.233
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MEDICINAL CHEMISTRY
QED : 0.583
SAscore : 6.145
Fsp : 0.864
MCE-18 : 106.805
NPscore : 3.259
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.337
DILI : 0.012
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.092
FDAMDD : 0.476
Skin Sensitization : 0.01
Carcinogencity : 0.034
Eye Corrosion : 0.003
Eye Irritation : 0.146
Respiratory Toxicity : 0.919
Bioconcentration Factor : 2.861
IGC50 : 4.861
LC50FM : 5.727
LC50DM : 5.848
NR-AR : 0.076
NR-AR-LBD: 0.013
NR-AhR : 0.005
NR-Aromatase : 0.885
NR-ER : 0.083
NR-ER-LBD : 0.038
NR-PPAR-gamma : 0.56
SR-ARE : 0.364
SR-ATAD5 : 0.015
SR-HSE : 0.332
SR-MMP : 0.95
SR-p53 : 0.802
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.276
t1/2 : 0.165
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