Canonical Smiles : Cc1(Ccc2(Ccc3(C(=Ccc4C3(Ccc5C46Ccc(C5(C)C)(Oc6)O)C)C2C1)C)C(=O)O)C
Inchi Key : Ufvgyqqchangsn-Xfgddkmhsa-N
IUPAC : (1S,2S,6S,11S,14S,15R,18R,20R)-20-Hydroxy-8,8,14,15,19,19-Hexamethyl-21-Oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]Tetracos-4-Ene-11-Carboxylic Acid
Pubchem ID : 15560079
Smiles : CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C56CCC(O)(OC5)C(C)(C)C6CCC43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 470.34
Volume : 505.985
Density : 0.93
nHA : 4
nHD : 2
nRot : 1
nRing : 7
Max Ring : 0
nHet: 4
fChar : 0
nRig : 30
Flexibility : 0.033
Stereo Centers : 8
TPSA : 66.76
logS : -4.866
logP: 5.939
logD7.4 : 5.135
ABSORPTION
Caco-2 Permeability : -5.338
MDCK Permeability : 0.0000162678
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.05
F20% : 0.005
F30% : 0.149
DISTRIBUTION
PPB : 0.990632
VD : 1.047
BBB Penetration : 0.571
Fu : 0.0339902
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.805
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.925
CYP 2C9 inhibitor : 0.168
CYP 2C9 substrate : 0.265
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.337
CYP 3A4 inhibitor : 0.283
CYP 3A4 substrate : 0.414
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MEDICINAL CHEMISTRY
QED : 0.425
SAscore : 6.109
Fsp : 0.9
MCE-18 : 164.421
NPscore : 3.443
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.385
DILI : 0.011
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.113
FDAMDD : 0.644
Skin Sensitization : 0.007
Carcinogencity : 0.161
Eye Corrosion : 0.003
Eye Irritation : 0.047
Respiratory Toxicity : 0.974
Bioconcentration Factor : 1.717
IGC50 : 4.441
LC50FM : 4.746
LC50DM : 5.124
NR-AR : 0.019
NR-AR-LBD: 0.465
NR-AhR : 0
NR-Aromatase : 0.78
NR-ER : 0.482
NR-ER-LBD : 0.45
NR-PPAR-gamma : 0.866
SR-ARE : 0.633
SR-ATAD5 : 0.018
SR-HSE : 0.468
SR-MMP : 0.96
SR-p53 : 0.8
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.316
t1/2 : 0.017
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