Chemoinformaics analysis of Cycloheptanol, 1-methyl-2-methylene-


Molecular Weight 140.226 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 8
Exact Molecular Weight 140.12 nRing 1
Solubility: LogS -1.961 nHRing 0
Solubility: LogP 2.044 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.5007
nHD 1 BPOL 16.0513
QED 0.404
Synth 3.393
Natural Product Likeliness 2.068
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.38
MDCK 0.0000222
BBB 0.991
PPB 0.48456
VDSS 1.151
FU 0.584109
CYP1A2-inh 0.118
CYP1A2-sub 0.604
CYP2c19-inh 0.11
CYP2c19-sub 0.851
CYP2c9-inh 0.046
CYP2c9-sub 0.602
CYP2d6-inh 0.012
CYP2d6-sub 0.216
CYP3a4-inh 0.059
CYP3a4-sub 0.26
CL 7.637
T12 0.522
hERG 0.018
Ames 0.062
ROA 0.046
SkinSen 0.339
Carcinogencity 0.583
EI 0.976
Respiratory 0.116
NR-Aromatase 0.074
Antiviral No
Prediction 0.939259