Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)C2C1)C)C(=O)O)C
Inchi Key : IHSNIFFMIWMPRL-DCGQWPFASA-N
IUPAC : (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 14105933
Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)C2C1)C)C(=O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.35
Volume : 532.122
Density : 0.948
nHA : 6
nHD : 5
nRot : 3
nRing : 5
Max Ring : 22
nHet: 6
fChar : 0
nRig : 27
Flexibility : 0.111
Stereo Centers : 9
TPSA : 118.22
logS : -3.59
logP: 3.43
logD7.4 : 3.333
ABSORPTION
Caco-2 Permeability : -5.415
MDCK Permeability : 0.0000180603
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.126
F20% : 0.011
F30% : 0.01
DISTRIBUTION
PPB : 0.921037
VD : 0.722
BBB Penetration : 0.807
Fu : 0.0798898
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.199
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.855
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.143
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.161
CYP 3A4 inhibitor : 0.102
CYP 3A4 substrate : 0.129
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MEDICINAL CHEMISTRY
QED : 0.369
SAscore : 5.026
Fsp : 0.9
MCE-18 : 108.07
NPscore : 3.244
Lipinski Rule : Accepted
Pfizer Rule : Accepted
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 : 0.459
DILI : 0.008
AMES Toxicity : 0.04
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.356
Skin Sensitization : 0.002
Carcinogencity : 0.223
Eye Corrosion : 0.003
Eye Irritation : 0.044
Respiratory Toxicity : 0.956
Bioconcentration Factor : 0.27
IGC50 : 3.512
LC50FM : 3.435
LC50DM : 4.953
NR-AR : 0.121
NR-AR-LBD: 0.024
NR-AhR : 0.001
NR-Aromatase : 0.89
NR-ER : 0.11
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.742
SR-ARE : 0.72
SR-ATAD5 : 0.011
SR-HSE : 0.468
SR-MMP : 0.946
SR-p53 : 0.551
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 : 1.693
t1/2 : 0.064
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