rel-4-(((1R,4R)-4-hydroxycyclohexyl)amino)-4'-isopropyl-[1,1'-biphenyl]-3-carboxamide

Introduction

CAS No. :	2234897-35-7	MDL No. :	MFCD32067891
Formula :	C22H28N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMGDXIHGWTVBMX-UHFFFAOYSA-N
M.W :	352.47	Pubchem ID :	137321151
Synonyms :		Chemical Name :	rel-4-(((1R,4R)-4-hydroxycyclohexyl)amino)-4'-isopropyl-[1,1'-biphenyl]-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.41
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	106.94
TPSA :	75.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00334 mg/ml ; 0.00000948 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.05
Solubility :	0.000313 mg/ml ; 0.000000887 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000379 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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