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

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Chemoinformaics analysis of 15-Nor-8-Labdanol


Physiochemical Properties
Molecular Weight 278.48 nRot 3
Heavy Atom Molecular Weight 244.208 nRig 12
Exact Molecular Weight 278.261 nRing 2
Solubility: LogS -5.529 nHRing 0
Solubility: LogP 5.737 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 55.203
nHD 1 BPOL 34.109
Medicinal Chemistry Properties
QED 0.691
Synth 4.042
Natural Product Likeliness 2.873
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.361
Pgp-sub 0
HIA 0.004
CACO-2 -4.637
Distribution
MDCK 0.0000113
BBB 0.727
PPB 0.926609
VDSS 1.254
Metabolism
FU 0.0843254
CYP1A2-inh 0.07
CYP1A2-sub 0.468
CYP2c19-inh 0.153
CYP2c19-sub 0.947
CYP2c9-inh 0.229
CYP2c9-sub 0.751
CYP2d6-inh 0.016
CYP2d6-sub 0.812
CYP3a4-inh 0.149
CYP3a4-sub 0.225
Excretion
CL 12.54
T12 0.077
Toxicity
hERG 0.009
Ames 0.004
ROA 0.014
SkinSen 0.073
Carcinogencity 0.026
EI 0.868
Respiratory 0.579
NR-Aromatase 0.03
Antiviral Prediction
Antiviral No
Prediction 0.56401
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