(S)-Tetrahydrofuran-3-yl 3-(3-(3-methoxy-4-(oxazol-5-yl)phenyl)ureido)benzylcarbamate

Introduction

CAS No. :	198821-22-6	MDL No. :	MFCD09837807
Formula :	C23H24N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBPUGFODGPKTDW-SFHVURJKSA-N
M.W :	452.46	Pubchem ID :	153241
Synonyms :	VX-497;MMPD;VI21497;MMP	Chemical Name :	(S)-Tetrahydrofuran-3-yl 3-(3-(3-methoxy-4-(oxazol-5-yl)phenyl)ureido)benzylcarbamate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.26
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.6
TPSA :	123.95 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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.108 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (Ali) :	-4.33
Solubility :	0.021 mg/ml ; 0.0000464 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.09
Solubility :	0.0000368 mg/ml ; 0.0000000813 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

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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