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

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Chemoinformaics analysis of Precocene II


Physiochemical Properties
Molecular Weight 220.268 nRot 2
Heavy Atom Molecular Weight 204.14 nRig 11
Exact Molecular Weight 220.11 nRing 2
Solubility: LogS -3.801 nHRing 1
Solubility: LogP 3.298 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 34.7847
nHD 0 BPOL 21.2593
Medicinal Chemistry Properties
QED 0.767
Synth 2.415
Natural Product Likeliness 1.918
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.644
Distribution
MDCK 0.0000209
BBB 0.738
PPB 0.914943
VDSS 2
Metabolism
FU 0.0997224
CYP1A2-inh 0.947
CYP1A2-sub 0.915
CYP2c19-inh 0.527
CYP2c19-sub 0.897
CYP2c9-inh 0.156
CYP2c9-sub 0.837
CYP2d6-inh 0.729
CYP2d6-sub 0.902
CYP3a4-inh 0.25
CYP3a4-sub 0.666
Excretion
CL 8.155
T12 0.611
Toxicity
hERG 0.036
Ames 0.034
ROA 0.14
SkinSen 0.424
Carcinogencity 0.844
EI 0.383
Respiratory 0.724
NR-Aromatase 0.499
Antiviral Prediction
Antiviral No
Prediction 0.570487
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