(R)-Ethyl 5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpent-2-enoate

Introduction

CAS No. :	149709-59-1	MDL No. :	MFCD23378892
Formula :	C25H31NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QOCQMJHAWNNWAV-BKELBIJQSA-N
M.W :	409.52	Pubchem ID :	58027475
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.85
TPSA :	64.63 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) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.67
Log Po/w (XLOGP3) :	5.43
Log Po/w (WLOGP) :	5.3
Log Po/w (MLOGP) :	4.17
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	4.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00175 mg/ml ; 0.00000427 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.54
Solubility :	0.000117 mg/ml ; 0.000000286 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.19
Solubility :	0.0000264 mg/ml ; 0.0000000644 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.13

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

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