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

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Chemoinformaics analysis of Phenyl-Cyclopenta Siloxane


Physiochemical Properties
Molecular Weight 1046.86 nRot 20
Heavy Atom Molecular Weight 981.345 nRig 40
Exact Molecular Weight 1045.23 nRing 6
Solubility: LogS -8.014 nHRing 1
Solubility: LogP 9.076 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 130 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 65 No. of Aromatic Carbocycles 5
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 65 No. of Saturated Hetero Cycles 1
No. of Carbon atom 45 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 10 No. of Arom Bond 30
nHA 10 APOL 181.812
nHD 0 BPOL 217.668
Medicinal Chemistry Properties
QED 0.07
Synth 4.827
Natural Product Likeliness -0.03
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.735
Pgp-sub 0.049
HIA 0.52
CACO-2 -6.132
Distribution
MDCK 0.0000955
BBB 0
PPB 1.23329
VDSS 1.486
Metabolism
FU 0.0439798
CYP1A2-inh 0.252
CYP1A2-sub 0.89
CYP2c19-inh 0.76
CYP2c19-sub 0.262
CYP2c9-inh 0.835
CYP2c9-sub 0.972
CYP2d6-inh 0
CYP2d6-sub 0.694
CYP3a4-inh 0.161
CYP3a4-sub 0.109
Excretion
CL 5.98
T12 0.119
Toxicity
hERG 0.402
Ames 0.052
ROA 0
SkinSen 0.997
Carcinogencity 0.401
EI 0.987
Respiratory 0.313
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.572422
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