Canonical Smiles : CC(CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CC(=O)O
Inchi Key : KHCCSRVJJDOANA-RQOBALISSA-N
IUPAC : (3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
Pubchem ID : 11186394
Smiles : CC(CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 324.27
Volume : 361.097
Density : 0.898
nHA : 3
nHD : 2
nRot : 5
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0.417
Stereo Centers : 5
TPSA : 57.53
logS : -4.515
logP: 4.508
logD7.4 : 3.856
ABSORPTION
Caco-2 Permeability : -4.925
MDCK Permeability : 0.0000189823
Pgp-inhibitor : 0.011
Pgp-substrate : 0
HIA : 0.008
F20% : 0.006
F30% : 0.11
DISTRIBUTION
PPB : 0.955446
VD : 0.598
BBB Penetration : 0.424
Fu : 0.0445902
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.393
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.9
CYP 2C9 inhibitor : 0.158
CYP 2C9 substrate : 0.975
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.319
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.074
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MEDICINAL CHEMISTRY
QED : 0.758
SAscore : 4.068
Fsp : 0.95
MCE-18 : 47.744
NPscore : 2.574
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.185
DILI : 0.021
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.17
Skin Sensitization : 0.134
Carcinogencity : 0.024
Eye Corrosion : 0.01
Eye Irritation : 0.288
Respiratory Toxicity : 0.859
Bioconcentration Factor : 0.796
IGC50 : 4.096
LC50FM : 4.767
LC50DM : 5.152
NR-AR : 0.068
NR-AR-LBD: 0.005
NR-AhR : 0.001
NR-Aromatase : 0.035
NR-ER : 0.175
NR-ER-LBD : 0.173
NR-PPAR-gamma : 0.779
SR-ARE : 0.06
SR-ATAD5 : 0.002
SR-HSE : 0.419
SR-MMP : 0.83
SR-p53 : 0.005
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 : 11.75
t1/2 : 0.436
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