1262681-31-1|ACetylene-PEG4-biotin conjugate

Introduction

CAS No. :	1262681-31-1	MDL No. :	MFCD22380755
Formula :	C21H35N3O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	457.58	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.81
Num. rotatable bonds :	19
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	125.95
TPSA :	132.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-9.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.34
Log Po/w (XLOGP3) :	-0.39
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	1.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	30.4 mg/ml ; 0.0665 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	5.4 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00649 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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