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Details of : (11E,13R)-Labda-11,14-Diene-8,13-Diol
Canonical Smiles : C1CC([C@H]2[C@](C1)([C@H]([C@](CC2)(C)O)/C=C/[C@@](C=C)(O)C)C)(C)C
Inchi Key : UJWQIBVPUKAAAE-IXFNYOBFNA-N
IUPAC :
Pubchem ID :
Smiles : C=C[C@@](C)(O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.26
Volume : 349.671
Density : 0.876
nHA : 2
nHD : 2
nRot : 3
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.231
Stereo Centers : 5
TPSA : 40.46
logS : -5.042
logP: 4.079
logD7.4 : 3.885
ABSORPTION
Caco-2 Permeability : -4.42
MDCK Permeability : 0.0000200105
Pgp-inhibitor : 0.484
Pgp-substrate : 0.001
HIA : 0.015
F20% : 0.023
F30% : 0.005
DISTRIBUTION
PPB : 0.869542
VD : 1.196
BBB Penetration : 0.295
Fu : 0.0640989
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.295
CYP 2C19 inhibitor : 0.261
CYP 2C19 substrate : 0.792
CYP 2C9 inhibitor : 0.29
CYP 2C9 substrate : 0.449
CYP 2D6 inhibitor : 0.131
CYP 2D6 substrate : 0.108
CYP 3A4 inhibitor : 0.916
CYP 3A4 substrate : 0.552
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MEDICINAL CHEMISTRY
QED : 0.755
SAscore : 4.659
Fsp : 0.8
MCE-18 : 51.111
NPscore : 2.882
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.036
DILI : 0.016
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.383
FDAMDD : 0.941
Skin Sensitization : 0.523
Carcinogencity : 0.047
Eye Corrosion : 0.032
Eye Irritation : 0.497
Respiratory Toxicity : 0.914
Bioconcentration Factor : 2.617
IGC50 : 4.18
LC50FM : 6.096
LC50DM : 6.036
NR-AR : 0.019
NR-AR-LBD: 0.018
NR-AhR : 0.001
NR-Aromatase : 0.235
NR-ER : 0.225
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.033
SR-ARE : 0.15
SR-ATAD5 : 0.022
SR-HSE : 0.089
SR-MMP : 0.852
SR-p53 : 0.139
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 : 3.317
t1/2 : 0.265
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