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

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Chemoinformaics analysis of Phytane


Physiochemical Properties
Molecular Weight 282.556 nRot 13
Heavy Atom Molecular Weight 240.22 nRig 0
Exact Molecular Weight 282.329 nRing 0
Solubility: LogS -7.251 nHRing 0
Solubility: LogP 8.793 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 61.4053
nHD 0 BPOL 42.1347
Medicinal Chemistry Properties
QED 0.328
Synth 3.102
Natural Product Likeliness 0.619
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.037
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.566
Distribution
MDCK 0.00000631
BBB 0.406
PPB 0.982004
VDSS 2.853
Metabolism
FU 0.019316
CYP1A2-inh 0.207
CYP1A2-sub 0.182
CYP2c19-inh 0.279
CYP2c19-sub 0.528
CYP2c9-inh 0.296
CYP2c9-sub 0.926
CYP2d6-inh 0.03
CYP2d6-sub 0.024
CYP3a4-inh 0.171
CYP3a4-sub 0.117
Excretion
CL 6.623
T12 0.026
Toxicity
hERG 0.039
Ames 0.005
ROA 0.013
SkinSen 0.944
Carcinogencity 0.032
EI 0.933
Respiratory 0.134
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.54801
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A database of all the medicinal plants having PAN India presence.
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