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

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Chemoinformaics analysis of Perillene


Physiochemical Properties
Molecular Weight 150.221 nRot 3
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -3.89 nHRing 1
Solubility: LogP 4.014 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 26.8371
nHD 0 BPOL 15.7809
Medicinal Chemistry Properties
QED 0.603
Synth 2.605
Natural Product Likeliness 2.248
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.031
HIA 0.006
CACO-2 -4.323
Distribution
MDCK 0.00003
BBB 0.689
PPB 0.975975
VDSS 3.306
Metabolism
FU 0.0618402
CYP1A2-inh 0.974
CYP1A2-sub 0.326
CYP2c19-inh 0.832
CYP2c19-sub 0.153
CYP2c9-inh 0.478
CYP2c9-sub 0.353
CYP2d6-inh 0.229
CYP2d6-sub 0.406
CYP3a4-inh 0.086
CYP3a4-sub 0.235
Excretion
CL 15.532
T12 0.654
Toxicity
hERG 0.032
Ames 0.01
ROA 0.891
SkinSen 0.119
Carcinogencity 0.701
EI 0.983
Respiratory 0.955
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.930235
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