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

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Chemoinformaics analysis of 4-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 -3.366 nHRing 0
Solubility: LogP 1.375 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 0.526
Synth 5.253
Natural Product Likeliness 3.304
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.339
CACO-2 -4.838
Distribution
MDCK 0.00005
BBB 0.98
PPB 0.556551
VDSS 1.094
Metabolism
FU 0.409385
CYP1A2-inh 0.021
CYP1A2-sub 0.115
CYP2c19-inh 0.015
CYP2c19-sub 0.685
CYP2c9-inh 0.007
CYP2c9-sub 0.16
CYP2d6-inh 0.005
CYP2d6-sub 0.176
CYP3a4-inh 0.029
CYP3a4-sub 0.205
Excretion
CL 2.276
T12 0.069
Toxicity
hERG 0.092
Ames 0.03
ROA 0.881
SkinSen 0.082
Carcinogencity 0.072
EI 0.006
Respiratory 0.972
NR-Aromatase 0.117
Antiviral Prediction
Antiviral Yes
Prediction 0.617251
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A database of all the medicinal plants having PAN India presence.
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