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Details of : 14,15-Dihydroxy-Labda-8(17),13(16)-Dien-19-Acid
Canonical Smiles : CC12CCCC(C1CCC(=C)C2CCC(=C)C(CO)O)(C)C(=O)O
Inchi Key : SHHPWUDUFQJUTF-UHFFFAOYSA-N
IUPAC : 5-(4,5-dihydroxy-3-methylidenepentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Pubchem ID : 131751609
Smiles : C=C(CCC1C(=C)CCC2C(C)(C(=O)O)CCCC12C)C(O)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.23
Volume : 364.615
Density : 0.922
nHA : 4
nHD : 3
nRot : 6
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0.429
Stereo Centers : 5
TPSA : 77.76
logS : -3.663
logP: 2.532
logD7.4 : 2.455
ABSORPTION
Caco-2 Permeability : -5.584
MDCK Permeability : 0.0000109025
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.842
F30% : 0.068
DISTRIBUTION
PPB : 0.727474
VD : 0.45
BBB Penetration : 0.809
Fu : 0.197741
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.237
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.598
CYP 2C9 inhibitor : 0.054
CYP 2C9 substrate : 0.108
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.26
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.11
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MEDICINAL CHEMISTRY
QED : 0.648
SAscore : 4.443
Fsp : 0.75
MCE-18 : 45.257
NPscore : 3.103
Lipinski Rule : Accepted
Pfizer Rule : Accepted
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 : 0.222
DILI : 0.041
AMES Toxicity : 0.045
Rat Oral Acute Toxicity : 0.24
FDAMDD : 0.34
Skin Sensitization : 0.031
Carcinogencity : 0.09
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.485
Bioconcentration Factor : 0.388
IGC50 : 3.866
LC50FM : 4.578
LC50DM : 4.543
NR-AR : 0.317
NR-AR-LBD: 0.022
NR-AhR : 0.004
NR-Aromatase : 0.046
NR-ER : 0.248
NR-ER-LBD : 0.106
NR-PPAR-gamma : 0.081
SR-ARE : 0.16
SR-ATAD5 : 0.01
SR-HSE : 0.093
SR-MMP : 0.048
SR-p53 : 0.016
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 : 0.975
t1/2 : 0.515
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