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

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Chemoinformaics analysis of Cyprotene


Physiochemical Properties
Molecular Weight 192.346 nRot 0
Heavy Atom Molecular Weight 168.154 nRig 10
Exact Molecular Weight 192.188 nRing 2
Solubility: LogS -5.558 nHRing 0
Solubility: LogP 4.995 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 39.383
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.499
Synth 4.957
Natural Product Likeliness 2.605
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0
HIA 0.004
CACO-2 -4.57
Distribution
MDCK 0.0000199
BBB 0.304
PPB 0.95641
VDSS 1.553
Metabolism
FU 0.046092
CYP1A2-inh 0.742
CYP1A2-sub 0.841
CYP2c19-inh 0.74
CYP2c19-sub 0.926
CYP2c9-inh 0.606
CYP2c9-sub 0.861
CYP2d6-inh 0.098
CYP2d6-sub 0.623
CYP3a4-inh 0.252
CYP3a4-sub 0.331
Excretion
CL 7.384
T12 0.199
Toxicity
hERG 0.006
Ames 0.005
ROA 0.027
SkinSen 0.76
Carcinogencity 0.041
EI 0.982
Respiratory 0.424
NR-Aromatase 0.418
Antiviral Prediction
Antiviral Yes
Prediction 0.835931
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