NHS-PEO4-Biotin

Introduction

CAS No. :	459426-22-3	MDL No. :	MFCD08458915
Formula :	C25H40N4O10S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTLVBHCSSNJCMJ-JXQFQVJHSA-N
M.W :	588.67	Pubchem ID :	59046443
Synonyms :		Chemical Name :	NHS-PEO4-Biotin

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	23
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	153.4
TPSA :	196.13 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-11.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	-1.57
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	0.46

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	61.3 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	5.36 mg/ml ; 0.0091 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00696 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.64

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

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