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

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Chemoinformaics analysis of Cyclopropane


Physiochemical Properties
Molecular Weight 42.081 nRot 0
Heavy Atom Molecular Weight 36.033 nRig 3
Exact Molecular Weight 42.047 nRing 1
Solubility: LogS -1.239 nHRing 0
Solubility: LogP 1.689 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 9 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 3 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 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 9.01076
nHD 0 BPOL 6.01924
Medicinal Chemistry Properties
QED 0.381
Synth 1.014
Natural Product Likeliness -0.078
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.027
HIA 0.003
CACO-2 -4.258
Distribution
MDCK 0.0000253
BBB 0.998
PPB 0.491975
VDSS 1.138
Metabolism
FU 0.587426
CYP1A2-inh 0.9
CYP1A2-sub 0.815
CYP2c19-inh 0.189
CYP2c19-sub 0.689
CYP2c9-inh 0.046
CYP2c9-sub 0.819
CYP2d6-inh 0.013
CYP2d6-sub 0.496
CYP3a4-inh 0.011
CYP3a4-sub 0.158
Excretion
CL 7.619
T12 0.627
Toxicity
hERG 0.029
Ames 0.128
ROA 0.699
SkinSen 0.738
Carcinogencity 0.638
EI 0.994
Respiratory 0.79
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.958361
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