Fmoc-Ser-Obzl

Introduction

CAS No. :	73724-46-6	MDL No. :	MFCD09752867
Formula :	C25H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXJVEJVEJKIXCH-QHCPKHFHSA-N
M.W :	417.45	Pubchem ID :	10693278
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	115.14
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.6
Solubility :	0.0104 mg/ml ; 0.0000249 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.00211 mg/ml ; 0.00000504 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.5
Solubility :	0.0000133 mg/ml ; 0.0000000318 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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