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

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Chemoinformaics analysis of Isorhapontin


Physiochemical Properties
Molecular Weight 420.414 nRot 6
Heavy Atom Molecular Weight 396.222 nRig 19
Exact Molecular Weight 420.142 nRing 3
Solubility: LogS -2.119 nHRing 1
Solubility: LogP 1.254 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 58.291
nHD 6 BPOL 29.285
Medicinal Chemistry Properties
QED 0.366
Synth 3.744
Natural Product Likeliness 1.765
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.795
HIA 0.704
CACO-2 -6.233
Distribution
MDCK 0.00000775
BBB 0.135
PPB 0.982838
VDSS 0.518
Metabolism
FU 0.0251184
CYP1A2-inh 0.297
CYP1A2-sub 0.102
CYP2c19-inh 0.024
CYP2c19-sub 0.113
CYP2c9-inh 0.01
CYP2c9-sub 0.55
CYP2d6-inh 0.06
CYP2d6-sub 0.76
CYP3a4-inh 0.088
CYP3a4-sub 0.051
Excretion
CL 10.259
T12 0.874
Toxicity
hERG 0.287
Ames 0.245
ROA 0.041
SkinSen 0.947
Carcinogencity 0.16
EI 0.073
Respiratory 0.178
NR-Aromatase 0.172
Antiviral Prediction
Antiviral Yes
Prediction 0.611101
OSADHI

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