(S)-1-(2,6-Dimethoxy-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)benzyl)piperidine-2-carboxylic acid

Introduction

CAS No. :	1675201-83-8	MDL No. :	MFCD28978741
Formula :	C29H33NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBOYJODMIAUJHH-SANMLTNESA-N
M.W :	475.58	Pubchem ID :	91663303
Synonyms :	Programmed Cell Death 1/Programmed Cell Death-Ligand 1 Inhibitor 1;PD-1/PD-L1 inhibitor 1;PD1-PDL1-IN1;PD1-PDL1 inhibitor 1	Chemical Name :	(S)-1-(2,6-Dimethoxy-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)benzyl)piperidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.34
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	141.08
TPSA :	68.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.34
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	5.61
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.00981 mg/ml ; 0.0000206 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.46
Solubility :	0.0165 mg/ml ; 0.0000346 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.34
Solubility :	0.00000217 mg/ml ; 0.0000000046 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.91

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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