Canonical Smiles : CC1CCC2(C(C1(C)CC3C4(CO4)C5(C(O3)OC6(C(O5)OC(C67CO7)CC8(C(CCC9(C8CCC=C9C=O)C)C)C)O)O)CCC=C2C=O)C
Inchi Key : LKJYEAJRWPUOGW-UHFFFAOYSA-N
IUPAC :
Pubchem ID : 9896400
Smiles : CC1CCC2(C(C1(C)CC3C4(CO4)C5(C(O3)OC6(C(O5)OC(C67CO7)CC8(C(CCC9(C8CCC=C9C=O)C)C)C)O)O)CCC=C2C=O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 696.39
Volume : 700.744
Density : 0.994
nHA : 10
nHD : 2
nRot : 6
nRing : 9
Max Ring : 12
nHet: 10
fChar : 0
nRig : 44
Flexibility : 0.136
Stereo Centers : 16
TPSA : 136.58
logS : -5.012
logP: 6.17
logD7.4 : 5.293
ABSORPTION
Caco-2 Permeability : -5.171
MDCK Permeability : 0.0000421591
Pgp-inhibitor : 0.998
Pgp-substrate : 0
HIA : 0.413
F20% : 0.6
F30% : 0.895
DISTRIBUTION
PPB : 0.985131
VD : 2.386
BBB Penetration : 0.215
Fu : 0.00946613
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.995
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.925
CYP 2C9 inhibitor : 0.097
CYP 2C9 substrate : 0.009
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.221
CYP 3A4 inhibitor : 0.691
CYP 3A4 substrate : 0.897
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MEDICINAL CHEMISTRY
QED : 0.284
SAscore : 7.368
Fsp : 0.85
MCE-18 : 225.865
NPscore : 1.52
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.112
H-HT : 0.231
DILI : 0.046
AMES Toxicity : 0.235
Rat Oral Acute Toxicity : 0.658
FDAMDD : 0.865
Skin Sensitization : 0.942
Carcinogencity : 0.899
Eye Corrosion : 0.003
Eye Irritation : 0.034
Respiratory Toxicity : 0.96
Bioconcentration Factor : 1.342
IGC50 : 4.8
LC50FM : 5.993
LC50DM : 5.517
NR-AR : 0
NR-AR-LBD: 0.899
NR-AhR : 0
NR-Aromatase : 0.871
NR-ER : 0.57
NR-ER-LBD : 0.838
NR-PPAR-gamma : 0.953
SR-ARE : 0.725
SR-ATAD5 : 0.855
SR-HSE : 0.3
SR-MMP : 0.974
SR-p53 : 0.999
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 2
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 6
EXCRETION
CL : 6.133
t1/2 : 0.026
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