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

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Chemoinformaics analysis of 12-Deoxyphorbol


Physiochemical Properties
Molecular Weight 348.439 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 19
Exact Molecular Weight 348.194 nRing 4
Solubility: LogS -2.958 nHRing 0
Solubility: LogP 1.396 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 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 5 No. of Arom Bond 0
nHA 5 APOL 56.0802
nHD 4 BPOL 28.9578
Medicinal Chemistry Properties
QED 0.529
Synth 5.123
Natural Product Likeliness 2.854
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.001
HIA 0.255
CACO-2 -4.781
Distribution
MDCK 0.0000182
BBB 0.968
PPB 0.492806
VDSS 0.928
Metabolism
FU 0.408954
CYP1A2-inh 0.015
CYP1A2-sub 0.219
CYP2c19-inh 0.023
CYP2c19-sub 0.704
CYP2c9-inh 0.015
CYP2c9-sub 0.168
CYP2d6-inh 0.004
CYP2d6-sub 0.171
CYP3a4-inh 0.08
CYP3a4-sub 0.221
Excretion
CL 2.015
T12 0.062
Toxicity
hERG 0.063
Ames 0.122
ROA 0.914
SkinSen 0.136
Carcinogencity 0.09
EI 0.007
Respiratory 0.976
NR-Aromatase 0.884
Antiviral Prediction
Antiviral Yes
Prediction 0.591897
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A database of all the medicinal plants having PAN India presence.
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