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

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Chemoinformaics analysis of Isoartocarpin


Physiochemical Properties
Molecular Weight 434.488 nRot 4
Heavy Atom Molecular Weight 408.28 nRig 24
Exact Molecular Weight 434.173 nRing 4
Solubility: LogS -3.119 nHRing 2
Solubility: LogP 6.036 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 65.5686
nHD 2 BPOL 32.1594
Medicinal Chemistry Properties
QED 0.506
Synth 3.742
Natural Product Likeliness 2.312
NR-PPAR-gamma 0.878
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.501
Pgp-sub 0.923
HIA 0.073
CACO-2 -4.826
Distribution
MDCK 0.000012
BBB 0.004
PPB 0.798564
VDSS 1.008
Metabolism
FU 0.149394
CYP1A2-inh 0.224
CYP1A2-sub 0.774
CYP2c19-inh 0.934
CYP2c19-sub 0.159
CYP2c9-inh 0.92
CYP2c9-sub 0.96
CYP2d6-inh 0.527
CYP2d6-sub 0.51
CYP3a4-inh 0.361
CYP3a4-sub 0.18
Excretion
CL 2.165
T12 0.113
Toxicity
hERG 0.009
Ames 0.671
ROA 0.393
SkinSen 0.244
Carcinogencity 0.044
EI 0.411
Respiratory 0.855
NR-Aromatase 0.959
Antiviral Prediction
Antiviral Yes
Prediction 0.781867
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