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

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Chemoinformaics analysis of Isorauhimbine


Physiochemical Properties
Molecular Weight 354.45 nRot 1
Heavy Atom Molecular Weight 328.242 nRig 26
Exact Molecular Weight 354.194 nRing 5
Solubility: LogS -2.628 nHRing 3
Solubility: LogP 3.028 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 57.0126
nHD 2 BPOL 30.9674
Medicinal Chemistry Properties
QED 0.773
Synth 3.875
Natural Product Likeliness 1.167
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.67
Pgp-sub 0.997
HIA 0.005
CACO-2 -5.185
Distribution
MDCK 0.000017
BBB 0.498
PPB 0.702854
VDSS 1.694
Metabolism
FU 0.325883
CYP1A2-inh 0.58
CYP1A2-sub 0.946
CYP2c19-inh 0.148
CYP2c19-sub 0.85
CYP2c9-inh 0.033
CYP2c9-sub 0.267
CYP2d6-inh 0.31
CYP2d6-sub 0.896
CYP3a4-inh 0.183
CYP3a4-sub 0.785
Excretion
CL 8.317
T12 0.436
Toxicity
hERG 0.778
Ames 0.064
ROA 0.687
SkinSen 0.55
Carcinogencity 0.626
EI 0.039
Respiratory 0.969
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.590463
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A database of all the medicinal plants having PAN India presence.
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