(S)-N-(1-(N-Cyano-N'-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H

Introduction

CAS No. :	1906919-67-2	MDL No. :	MFCD30146419
Formula :	C22H20Cl2F2N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTTJIRVZJJGFTK-SFHVURJKSA-N
M.W :	525.34	Pubchem ID :	117072551
Synonyms :	(S)-BAY-598	Chemical Name :	(S)-N-(1-(N-Cyano-N'-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.27
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	133.72
TPSA :	113.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	4.41
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00178 mg/ml ; 0.0000034 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.51
Solubility :	0.000162 mg/ml ; 0.000000308 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.39
Solubility :	0.000212 mg/ml ; 0.000000404 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.59

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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