(2S,4R)-Benzyl 4-amino-5-(5'-chloro-2'-fluoro-[1,1'-biphenyl]-4-yl)-2-(ethoxymethyl)-2-methylpentano

Introduction

CAS No. :	1562405-20-2	MDL No. :	MFCD30609555
Formula :	C28H31ClFNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWJOLPLPQSNCIM-YWEHKCAJSA-N
M.W :	484.00	Pubchem ID :	89969066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	134.38
TPSA :	61.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.78
Log Po/w (XLOGP3) :	5.95
Log Po/w (WLOGP) :	6.46
Log Po/w (MLOGP) :	5.14
Log Po/w (SILICOS-IT) :	7.34
Consensus Log Po/w :	5.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.19
Solubility :	0.000313 mg/ml ; 0.000000647 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.02
Solubility :	0.0000464 mg/ml ; 0.0000000959 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.13
Solubility :	0.0000000357 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.17

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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