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Details of : (11E,13S)-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-IWFDNSNZNA-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 : -4.68
logP: 4.202
logD7.4 : 3.889
ABSORPTION
Caco-2 Permeability : -4.4
MDCK Permeability : 0.0000268523
Pgp-inhibitor : 0.045
Pgp-substrate : 0.002
HIA : 0.009
F20% : 0.089
F30% : 0.008
DISTRIBUTION
PPB : 0.826196
VD : 1.046
BBB Penetration : 0.772
Fu : 0.113562
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.395
CYP 2C19 inhibitor : 0.217
CYP 2C19 substrate : 0.77
CYP 2C9 inhibitor : 0.239
CYP 2C9 substrate : 0.247
CYP 2D6 inhibitor : 0.116
CYP 2D6 substrate : 0.044
CYP 3A4 inhibitor : 0.933
CYP 3A4 substrate : 0.687
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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 : 0.033
H-HT : 0.054
DILI : 0.014
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.463
FDAMDD : 0.968
Skin Sensitization : 0.359
Carcinogencity : 0.089
Eye Corrosion : 0.082
Eye Irritation : 0.459
Respiratory Toxicity : 0.971
Bioconcentration Factor : 2.569
IGC50 : 4.168
LC50FM : 6.281
LC50DM : 6.011
NR-AR : 0.014
NR-AR-LBD: 0.042
NR-AhR : 0.001
NR-Aromatase : 0.825
NR-ER : 0.491
NR-ER-LBD : 0.035
NR-PPAR-gamma : 0.039
SR-ARE : 0.209
SR-ATAD5 : 0.035
SR-HSE : 0.184
SR-MMP : 0.913
SR-p53 : 0.104
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 : 5.457
t1/2 : 0.12
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