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

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Chemoinformaics analysis of Isoreserpine


Physiochemical Properties
Molecular Weight 608.688 nRot 8
Heavy Atom Molecular Weight 568.368 nRig 33
Exact Molecular Weight 608.273 nRing 6
Solubility: LogS -4.981 nHRing 3
Solubility: LogP 3.681 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 84 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 33 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 15
No. of Oxygen atom 9 No. of Arom Bond 16
nHA 10 APOL 91.1997
nHD 1 BPOL 56.2963
Medicinal Chemistry Properties
QED 0.374
Synth 4.342
Natural Product Likeliness 0.933
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.008
HIA 0.009
CACO-2 -5.012
Distribution
MDCK 0.0000447
BBB 0.929
PPB 0.869875
VDSS 0.995
Metabolism
FU 0.144603
CYP1A2-inh 0.024
CYP1A2-sub 0.976
CYP2c19-inh 0.084
CYP2c19-sub 0.933
CYP2c9-inh 0.062
CYP2c9-sub 0.63
CYP2d6-inh 0.165
CYP2d6-sub 0.905
CYP3a4-inh 0.715
CYP3a4-sub 0.927
Excretion
CL 8.463
T12 0.311
Toxicity
hERG 0.634
Ames 0.033
ROA 0.799
SkinSen 0.026
Carcinogencity 0.024
EI 0.008
Respiratory 0.948
NR-Aromatase 0.436
Antiviral Prediction
Antiviral Yes
Prediction 0.969477
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