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

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Chemoinformaics analysis of HIRSUTEINE


Physiochemical Properties
Molecular Weight 366.461 nRot 4
Heavy Atom Molecular Weight 340.253 nRig 23
Exact Molecular Weight 366.194 nRing 4
Solubility: LogS -3.095 nHRing 3
Solubility: LogP 3.445 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 58.6826
nHD 1 BPOL 32.7034
Medicinal Chemistry Properties
QED 0.389
Synth 3.991
Natural Product Likeliness 1.531
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.925
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.823
Distribution
MDCK 0.0000214
BBB 0.991
PPB 0.897326
VDSS 1.343
Metabolism
FU 0.124682
CYP1A2-inh 0.558
CYP1A2-sub 0.942
CYP2c19-inh 0.612
CYP2c19-sub 0.914
CYP2c9-inh 0.203
CYP2c9-sub 0.316
CYP2d6-inh 0.954
CYP2d6-sub 0.904
CYP3a4-inh 0.924
CYP3a4-sub 0.913
Excretion
CL 3.997
T12 0.229
Toxicity
hERG 0.89
Ames 0.258
ROA 0.908
SkinSen 0.102
Carcinogencity 0.94
EI 0.014
Respiratory 0.973
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.570527
OSADHI

A database of all the medicinal plants having PAN India presence.
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