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Chemoinformaics analysis of Lanostan-3beta-ol


Physiochemical Properties
Molecular Weight 430.761 nRot 5
Heavy Atom Molecular Weight 376.329 nRig 7
Exact Molecular Weight 430.417 nRing 4
Solubility: LogS -0.579 nHRing 0
Solubility: LogP -2.531 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 86.9088
nHD 1 BPOL 54.1732
Medicinal Chemistry Properties
QED 0.451
Synth 3.361
Natural Product Likeliness 1.51
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.006
HIA 0.539
CACO-2 -5.977
Distribution
MDCK 0.000387331
BBB 0.448
PPB 0.0871257
VDSS 0.528
Metabolism
FU 0.900502
CYP1A2-inh 0.009
CYP1A2-sub 0.057
CYP2c19-inh 0.04
CYP2c19-sub 0.069
CYP2c9-inh 0.005
CYP2c9-sub 0.233
CYP2d6-inh 0.009
CYP2d6-sub 0.226
CYP3a4-inh 0.005
CYP3a4-sub 0.023
Excretion
CL 4.867
T12 0.711
Toxicity
hERG 0.014
Ames 0.009
ROA 0.037
SkinSen 0.239
Carcinogencity 0.083
EI 0.105
Respiratory 0.338
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.589953
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