Chemoinformaics analysis of 26,27-Dinorcholesta-5,22-Dien-3-Ol, (3.Beta.,22e)-


Molecular Weight 356.594 nRot 3
Heavy Atom Molecular Weight 316.274 nRig 21
Exact Molecular Weight 356.308 nRing 4
Solubility: LogS -6.71 nHRing 0
Solubility: LogP 6.437 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 69.2237
nHD 1 BPOL 40.1283
QED 0.57
Synth 4.377
Natural Product Likeliness 3.047
NR-PPAR-gamma 0.038
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.024
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.622
MDCK 0.0000104
BBB 0.666
PPB 0.985233
VDSS 1.967
FU 0.0184321
CYP1A2-inh 0.105
CYP1A2-sub 0.582
CYP2c19-inh 0.086
CYP2c19-sub 0.931
CYP2c9-inh 0.17
CYP2c9-sub 0.361
CYP2d6-inh 0.045
CYP2d6-sub 0.867
CYP3a4-inh 0.339
CYP3a4-sub 0.458
CL 17.543
T12 0.03
hERG 0.007
Ames 0.031
ROA 0.038
SkinSen 0.052
Carcinogencity 0.159
EI 0.012
Respiratory 0.352
NR-Aromatase 0.017
Antiviral No
Prediction 0.741964