OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of  Labdandiol


Physiochemical Properties
Molecular Weight 292.507 nRot 5
Heavy Atom Molecular Weight 256.219 nRig 12
Exact Molecular Weight 292.277 nRing 2
Solubility: LogS -6.247 nHRing 0
Solubility: LogP 5.66 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 58.2065
nHD 1 BPOL 36.1155
Medicinal Chemistry Properties
QED 0.655
Synth 3.996
Natural Product Likeliness 3.102
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.372
Pgp-sub 0
HIA 0.002
CACO-2 -4.635
Distribution
MDCK 0.0000115
BBB 0.788
PPB 0.943696
VDSS 1.112
Metabolism
FU 0.0446831
CYP1A2-inh 0.162
CYP1A2-sub 0.545
CYP2c19-inh 0.189
CYP2c19-sub 0.827
CYP2c9-inh 0.309
CYP2c9-sub 0.82
CYP2d6-inh 0.007
CYP2d6-sub 0.796
CYP3a4-inh 0.144
CYP3a4-sub 0.204
Excretion
CL 8.233
T12 0.056
Toxicity
hERG 0.006
Ames 0.013
ROA 0.033
SkinSen 0.217
Carcinogencity 0.021
EI 0.646
Respiratory 0.733
NR-Aromatase 0.03
Antiviral Prediction
Antiviral No
Prediction 0.753058
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