tert-Butyl (cyanomethyl)(methyl)carbamate

Introduction

CAS No. :	180976-09-4	MDL No. :	MFCD06658361
Formula :	C8H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AXNPHDXTYKKHSJ-UHFFFAOYSA-N
M.W :	170.21	Pubchem ID :	10654719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.93
TPSA :	53.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	10.8 mg/ml ; 0.0633 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	4.23 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	17.5 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

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