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Plant Name |
Plant List having: 1,9-Dideoxy-7-Deacetyl-Forskohlin | 1 | Begonia palmata |
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Details of : 1,9-Dideoxy-7-Deacetyl-Forskohlin
Canonical Smiles : Cc1C(C2(C(Cccc2(C3(C1(Cc(Cc3=C)(C)C=C)C)C)C)(C)C)C)C
Inchi Key : Zkzdniazvsaxnh-Hfcoyqbisa-N
IUPAC : (2R,4As,4Bs,8As,9R,10S,10Ar)-2-Ethenyl-2,4A,4B,8,8,8A,9,10,10A-Nonamethyl-4-Methylidene-3,5,6,7,9,10-Hexahydro-1H-Phenanthrene
Pubchem ID : 134688211
Smiles : C=CC1(C)CC(=C)C2(C)C(C)(C1)C(C)C(C)C1(C)C(C)(C)CCCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.34
Volume : 427.31
Density : 0.834
nHA : 0
nHD : 0
nRot : 1
nRing : 3
Max Ring : 14
nHet: 0
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 7
TPSA : 0
logS : -6.982
logP: 7.275
logD7.4 : 5.498
ABSORPTION
Caco-2 Permeability : -4.972
MDCK Permeability : 0.00000712245
Pgp-inhibitor : 0.455
Pgp-substrate : 0
HIA : 0.302
F20% : 0.124
F30% : 0.219
DISTRIBUTION
PPB : 0.970568
VD : 1.669
BBB Penetration : 0.553
Fu : 0.0473993
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.791
CYP 2C19 inhibitor : 0.226
CYP 2C19 substrate : 0.974
CYP 2C9 inhibitor : 0.24
CYP 2C9 substrate : 0.617
CYP 2D6 inhibitor : 0.25
CYP 2D6 substrate : 0.301
CYP 3A4 inhibitor : 0.957
CYP 3A4 substrate : 0.834
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MEDICINAL CHEMISTRY
QED : 0.417
SAscore : 5.338
Fsp : 0.846
MCE-18 : 76.25
NPscore : 1.757
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 : 0.014
H-HT : 0.124
DILI : 0.05
AMES Toxicity : 0.046
Rat Oral Acute Toxicity : 0.092
FDAMDD : 0.054
Skin Sensitization : 0.183
Carcinogencity : 0.079
Eye Corrosion : 0.008
Eye Irritation : 0.407
Respiratory Toxicity : 0.73
Bioconcentration Factor : 3.207
IGC50 : 4.728
LC50FM : 5.146
LC50DM : 6.15
NR-AR : 0.004
NR-AR-LBD: 0.026
NR-AhR : 0
NR-Aromatase : 0.74
NR-ER : 0.225
NR-ER-LBD : 0.655
NR-PPAR-gamma : 0.004
SR-ARE : 0.036
SR-ATAD5 : 0.005
SR-HSE : 0.038
SR-MMP : 0.724
SR-p53 : 0.001
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 : 1
EXCRETION
CL : 9.759
t1/2 : 0.011
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