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Plant List having: 16-Hydroxy-4,4,10,13-Tetramethyl-17-(4-Methyl-Pentyl)-Hexadecahydro- Cyclopenta[A]Phenanthren-3-One | 1 | Pseudodrynari-a coronans |
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Details of : 16-Hydroxy-4,4,10,13-Tetramethyl-17-(4-Methyl-Pentyl)-Hexadecahydro- Cyclopenta[A]Phenanthren-3-One
Canonical Smiles : Cc(C)Cccc1C(Cc2C1(Ccc3C2Ccc4C3(Ccc(=O)C4(C)C)C)C)O
Inchi Key : Zedsebwkfqtghf-Uhfffaoysa-N
IUPAC : 16-Hydroxy-4,4,10,13-Tetramethyl-17-(4-Methylpentyl)-2,5,6,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-One
Pubchem ID : 135122079
Smiles : CC(C)CCCC1C(O)CC2C3CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 402.35
Volume : 456.266
Density : 0.882
nHA : 2
nHD : 1
nRot : 4
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 8
TPSA : 37.3
logS : -6.18
logP: 6.263
logD7.4 : 5.818
ABSORPTION
Caco-2 Permeability : -4.85
MDCK Permeability : 0.0000104606
Pgp-inhibitor : 0.703
Pgp-substrate : 0
HIA : 0.005
F20% : 0.866
F30% : 0.94
DISTRIBUTION
PPB : 0.985302
VD : 1.335
BBB Penetration : 0.95
Fu : 0.017899
METABOLISM
CYP 1A2 inhibitor : 0.058
CYP 1A2 substrate : 0.493
CYP 2C19 inhibitor : 0.083
CYP 2C19 substrate : 0.955
CYP 2C9 inhibitor : 0.139
CYP 2C9 substrate : 0.951
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.509
CYP 3A4 inhibitor : 0.103
CYP 3A4 substrate : 0.253
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MEDICINAL CHEMISTRY
QED : 0.572
SAscore : 4.497
Fsp : 0.963
MCE-18 : 75.509
NPscore : 2.669
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.327
DILI : 0.094
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.07
FDAMDD : 0.735
Skin Sensitization : 0.083
Carcinogencity : 0.018
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.954
Bioconcentration Factor : 2.878
IGC50 : 5.138
LC50FM : 5.848
LC50DM : 5.708
NR-AR : 0.005
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.017
NR-ER : 0.517
NR-ER-LBD : 0.848
NR-PPAR-gamma : 0.014
SR-ARE : 0.043
SR-ATAD5 : 0.001
SR-HSE : 0.047
SR-MMP : 0.826
SR-p53 : 0.004
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 : 17.954
t1/2 : 0.076
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