Canonical Smiles : Cc1Ccc2(C3(Cc4(C5(C(Cc3(C5(C2(C1O)O4)O)O)(C(C)C)O)C)O)C)O
Inchi Key : Tvhzpqaypsohqt-Aeoftgfysa-N
IUPAC : (1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-3,7,10-Trimethyl-11-Propan-2-Yl-15-Oxapentacyclo[7.5.1.01,6.07,13.010,14]Pentadecane-2,6,9,11,13,14-Hexol
Pubchem ID : 44559448
Smiles : CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)CC(O)(C(C)C)C41C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 384.21
Volume : 373.225
Density : 1.029
nHA : 7
nHD : 6
nRot : 1
nRing : 6
Max Ring : 0
nHet: 7
fChar : 0
nRig : 19
Flexibility : 0.053
Stereo Centers : 10
TPSA : 130.61
logS : -3.04
logP: 1.108
logD7.4 : 0.493
ABSORPTION
Caco-2 Permeability : -5.972
MDCK Permeability : 0.0000226943
Pgp-inhibitor : 0.016
Pgp-substrate : 0.663
HIA : 0.852
F20% : 0.984
F30% : 0.629
DISTRIBUTION
PPB : 0.502527
VD : 0.67
BBB Penetration : 0.96
Fu : 0.402227
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.993
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.802
CYP 2C9 inhibitor : 0.063
CYP 2C9 substrate : 0.021
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.089
CYP 3A4 inhibitor : 0.054
CYP 3A4 substrate : 0.895
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MEDICINAL CHEMISTRY
QED : 0.364
SAscore : 7.315
Fsp : 1
MCE-18 : 155.4
NPscore : 2.946
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 : 0.04
H-HT : 0.632
DILI : 0.42
AMES Toxicity : 0.668
Rat Oral Acute Toxicity : 0.478
FDAMDD : 0.424
Skin Sensitization : 0.946
Carcinogencity : 0.983
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.976
Bioconcentration Factor : 0.159
IGC50 : 1.547
LC50FM : 1.696
LC50DM : 5.133
NR-AR : 0.978
NR-AR-LBD: 0.977
NR-AhR : 0.052
NR-Aromatase : 0.991
NR-ER : 0.557
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.007
SR-ARE : 0.183
SR-ATAD5 : 0.959
SR-HSE : 0.007
SR-MMP : 0.858
SR-p53 : 0.937
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 : 2.512
t1/2 : 0.009
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