(S)-tert-Butyl (2,6-dimethyl-3-oxohept-1-en-4-yl)carbamate

Introduction

CAS No. :	247068-81-1	MDL No. :	MFCD26227261
Formula :	C14H25NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRMIWZWAGRRHEN-NSHDSACASA-N
M.W :	255.35	Pubchem ID :	57661775
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.65
TPSA :	55.4 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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.245 mg/ml ; 0.000959 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0157 mg/ml ; 0.0000614 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.326 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

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

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