(R,Z)-4-((tert-Butyldimethylsilyl)oxy)-N,N-diphenylpent-2-enamide

Introduction

CAS No. :	1820030-49-6	MDL No. :	MFCD31381100
Formula :	C23H31NO2Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFYIODYJFXUZLG-SPSXULPESA-N
M.W :	381.58	Pubchem ID :	127255394
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	117.64
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	6.13
Log Po/w (WLOGP) :	6.32
Log Po/w (MLOGP) :	4.42
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	4.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000516 mg/ml ; 0.00000135 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.53
Solubility :	0.000112 mg/ml ; 0.000000293 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.49
Solubility :	0.000123 mg/ml ; 0.000000323 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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