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

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Chemoinformaics analysis of Iristectorin A


Physiochemical Properties
Molecular Weight 492.433 nRot 6
Heavy Atom Molecular Weight 468.241 nRig 24
Exact Molecular Weight 492.127 nRing 4
Solubility: LogS -4.059 nHRing 2
Solubility: LogP 0.445 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 64.037
nHD 6 BPOL 33.625
Medicinal Chemistry Properties
QED 0.272
Synth 4.024
Natural Product Likeliness 1.924
NR-PPAR-gamma 0.591
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.038
Pgp-sub 0.81
HIA 0.505
CACO-2 -6.271
Distribution
MDCK 0.0000199
BBB 0.096
PPB 0.816249
VDSS 0.671
Metabolism
FU 0.191322
CYP1A2-inh 0.058
CYP1A2-sub 0.743
CYP2c19-inh 0.021
CYP2c19-sub 0.068
CYP2c9-inh 0.03
CYP2c9-sub 0.248
CYP2d6-inh 0.191
CYP2d6-sub 0.201
CYP3a4-inh 0.102
CYP3a4-sub 0.031
Excretion
CL 4.878
T12 0.835
Toxicity
hERG 0.299
Ames 0.509
ROA 0.054
SkinSen 0.465
Carcinogencity 0.064
EI 0.042
Respiratory 0.021
NR-Aromatase 0.621
Antiviral Prediction
Antiviral Yes
Prediction 0.92785
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