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Details of : 5α-ergosta-7,22-dien3β-ol
Canonical Smiles : CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
Inchi Key : QOXPZVASXWSKKU-ZRKHGVCBSA-N
IUPAC :
Pubchem ID :
Smiles : CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 398.35
Volume : 462.136
Density : 0.862
nHA : 1
nHD : 1
nRot : 4
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 9
TPSA : 20.23
logS : -6.773
logP: 7.465
logD7.4 : 6.16
ABSORPTION
Caco-2 Permeability : -4.603
MDCK Permeability : 0.0000285221
Pgp-inhibitor : 0.909
Pgp-substrate : 0.071
HIA : 0.006
F20% : 0.961
F30% : 0.897
DISTRIBUTION
PPB : 0.944521
VD : 1.154
BBB Penetration : 0.008
Fu : 0.0148789
METABOLISM
CYP 1A2 inhibitor : 0.155
CYP 1A2 substrate : 0.348
CYP 2C19 inhibitor : 0.116
CYP 2C19 substrate : 0.92
CYP 2C9 inhibitor : 0.284
CYP 2C9 substrate : 0.048
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.331
CYP 3A4 inhibitor : 0.868
CYP 3A4 substrate : 0.688
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MEDICINAL CHEMISTRY
QED : 0.489
SAscore : 4.651
Fsp : 0.857
MCE-18 : 69.577
NPscore : 2.888
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.027
DILI : 0.027
AMES Toxicity : 0.001
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.281
Skin Sensitization : 0.16
Carcinogencity : 0.009
Eye Corrosion : 0.954
Eye Irritation : 0.929
Respiratory Toxicity : 0.449
Bioconcentration Factor : 3.519
IGC50 : 5.263
LC50FM : 6.724
LC50DM : 6.841
NR-AR : 0.008
NR-AR-LBD: 0.006
NR-AhR : 0.032
NR-Aromatase : 0.012
NR-ER : 0.231
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.008
SR-ARE : 0.165
SR-ATAD5 : 0.007
SR-HSE : 0.115
SR-MMP : 0.892
SR-p53 : 0.33
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.81
t1/2 : 0.078
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