Di-tert-butyl butane-1,4-diylbis((2-cyanoethyl)carbamatE)

Introduction

CAS No. :	194808-59-8	MDL No. :	N/A
Formula :	C20H34N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJGMQGBTCUVDON-UHFFFAOYSA-N
M.W :	394.51	Pubchem ID :	15503037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	15
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.97
TPSA :	106.66 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.66
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.963 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0433 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0805 mg/ml ; 0.000204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.43

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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