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

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Chemoinformaics analysis of Farnesiferol A


Physiochemical Properties
Molecular Weight 382.5 nRot 3
Heavy Atom Molecular Weight 352.26 nRig 24
Exact Molecular Weight 382.214 nRing 4
Solubility: LogS -4.908 nHRing 1
Solubility: LogP 4.478 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 63.2918
nHD 1 BPOL 34.4362
Medicinal Chemistry Properties
QED 0.603
Synth 3.874
Natural Product Likeliness 2.143
NR-PPAR-gamma 0.102
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0.946
HIA 0.003
CACO-2 -4.744
Distribution
MDCK 0.0000192
BBB 0.177
PPB 0.92961
VDSS 1.038
Metabolism
FU 0.0701355
CYP1A2-inh 0.333
CYP1A2-sub 0.462
CYP2c19-inh 0.334
CYP2c19-sub 0.213
CYP2c9-inh 0.522
CYP2c9-sub 0.864
CYP2d6-inh 0.41
CYP2d6-sub 0.897
CYP3a4-inh 0.283
CYP3a4-sub 0.307
Excretion
CL 9.452
T12 0.057
Toxicity
hERG 0.189
Ames 0.016
ROA 0.656
SkinSen 0.199
Carcinogencity 0.2
EI 0.404
Respiratory 0.954
NR-Aromatase 0.28
Antiviral Prediction
Antiviral Yes
Prediction 0.693966
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