5-Cyano-N-(2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyltetrahydro-2H-pyran-4-yl)pyridin

Introduction

CAS No. :	1142363-52-7	MDL No. :	MFCD30489233
Formula :	C27H35N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNVPFDRNGHMRJS-UHFFFAOYSA-N
M.W :	461.60	Pubchem ID :	25230468
Synonyms :	JNJ-527;JNJ-40346527	Chemical Name :	5-Cyano-N-(2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyltetrahydro-2H-pyran-4-yl)pyridin-3-yl)-1H-imidazole-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	134.34
TPSA :	103.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.27
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	5.78
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	5.56
Consensus Log Po/w :	4.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.31
Solubility :	0.00227 mg/ml ; 0.00000492 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.17
Solubility :	0.000312 mg/ml ; 0.000000676 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.00000536 mg/ml ; 0.0000000116 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.25

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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