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Plant List having: ent-labd-8(17),13-dien-15,16-olide-19-oic acid (pinusolidic acid) | 1 | Phlogacanthus thyrsiflorus |
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Details of : ent-labd-8(17),13-dien-15,16-olide-19-oic acid (pinusolidic acid)
Canonical Smiles : CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)O
Inchi Key : FHQSDRHZGCMBKG-FIYPYCPBSA-N
IUPAC : (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Pubchem ID : 25880646
Smiles : C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCc1ccoc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 332.2
Volume : 353.422
Density : 0.94
nHA : 4
nHD : 2
nRot : 4
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 4
TPSA : 70.67
logS : -4.295
logP: 3.635
logD7.4 : 4.072
ABSORPTION
Caco-2 Permeability : -5.597
MDCK Permeability : 0.0000124525
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.008
F20% : 0.014
F30% : 0.003
DISTRIBUTION
PPB : 0.958258
VD : 0.928
BBB Penetration : 0.089
Fu : 0.0247812
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.448
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.244
CYP 2C9 inhibitor : 0.261
CYP 2C9 substrate : 0.154
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.32
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.114
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MEDICINAL CHEMISTRY
QED : 0.778
SAscore : 4.253
Fsp : 0.65
MCE-18 : 74.455
NPscore : 2.344
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.223
DILI : 0.031
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.552
FDAMDD : 0.265
Skin Sensitization : 0.047
Carcinogencity : 0.367
Eye Corrosion : 0.004
Eye Irritation : 0.233
Respiratory Toxicity : 0.929
Bioconcentration Factor : 0.37
IGC50 : 4.099
LC50FM : 5.007
LC50DM : 4.893
NR-AR : 0.278
NR-AR-LBD: 0.027
NR-AhR : 0.006
NR-Aromatase : 0.085
NR-ER : 0.329
NR-ER-LBD : 0.209
NR-PPAR-gamma : 0.825
SR-ARE : 0.278
SR-ATAD5 : 0.009
SR-HSE : 0.328
SR-MMP : 0.509
SR-p53 : 0.04
Acute/Aquatic Toxicity Rule : 0
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 : 1.208
t1/2 : 0.388
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