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

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Chemoinformaics analysis of Ethylcyclopentane


Physiochemical Properties
Molecular Weight 98.189 nRot 1
Heavy Atom Molecular Weight 84.077 nRig 1
Exact Molecular Weight 98.1096 nRing 1
Solubility: LogS -7.858 nHRing 0
Solubility: LogP 14.111 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 21.0251
nHD 0 BPOL 14.0449
Medicinal Chemistry Properties
QED 0.083
Synth 1.841
Natural Product Likeliness 0.286
NR-PPAR-gamma 0.203
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.535
Distribution
MDCK 0.0000018
BBB 0.001
PPB 1.00304
VDSS 4.32
Metabolism
FU 0.0047032
CYP1A2-inh 0.02
CYP1A2-sub 0.118
CYP2c19-inh 0.082
CYP2c19-sub 0.041
CYP2c9-inh 0.011
CYP2c9-sub 0.98
CYP2d6-inh 0.023
CYP2d6-sub 0.02
CYP3a4-inh 0.136
CYP3a4-sub 0.008
Excretion
CL 4.563
T12 0.011
Toxicity
hERG 0.787
Ames 0.007
ROA 0.006
SkinSen 0.976
Carcinogencity 0.013
EI 0.902
Respiratory 0.625
NR-Aromatase 0.055
Antiviral Prediction
Antiviral No
Prediction 0.956164
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