Canonical Smiles : CCC(C)CCC1C(CCC2C1(C(C(CC2(C)C)O)(O)O)C)C
Inchi Key : KXPYLTGAKHRKKN-KLBHOGLBSA-N
IUPAC : (4aS,7S,8S,8aR)-4,4,7,8a-tetramethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,2-triol
Pubchem ID : 54019028
Smiles : CCC(C)CCC1C(CCC2C1(C(C(CC2(C)C)O)(O)O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.28
Volume : 363.734
Density : 0.897
nHA : 3
nHD : 3
nRot : 4
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 6
TPSA : 60.69
logS : -4.498
logP: 5.169
logD7.4 : 4.639
ABSORPTION
Caco-2 Permeability : -4.647
MDCK Permeability : 0.0000163301
Pgp-inhibitor : 0.154
Pgp-substrate : 0.003
HIA : 0.011
F20% : 0.209
F30% : 0.258
DISTRIBUTION
PPB : 0.97303
VD : 0.951
BBB Penetration : 0.964
Fu : 0.0232219
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.255
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.915
CYP 2C9 inhibitor : 0.174
CYP 2C9 substrate : 0.84
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.22
CYP 3A4 inhibitor : 0.042
CYP 3A4 substrate : 0.212
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MEDICINAL CHEMISTRY
QED : 0.685
SAscore : 4.64
Fsp : 1
MCE-18 : 50
NPscore : 2.409
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.089
DILI : 0.022
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.168
Skin Sensitization : 0.117
Carcinogencity : 0.014
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.797
Bioconcentration Factor : 1.381
IGC50 : 4.486
LC50FM : 4.573
LC50DM : 5.119
NR-AR : 0.033
NR-AR-LBD: 0.004
NR-AhR : 0.001
NR-Aromatase : 0.018
NR-ER : 0.222
NR-ER-LBD : 0.092
NR-PPAR-gamma : 0.003
SR-ARE : 0.049
SR-ATAD5 : 0.002
SR-HSE : 0.015
SR-MMP : 0.932
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.405
t1/2 : 0.074
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