3-(1-Benzhydrylazetidin-3-yl) 5-isopropyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5

Introduction

CAS No. :	123524-52-7	MDL No. :	MFCD00865803
Formula :	C33H34N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZKFQEACEUNWPMT-UHFFFAOYSA-N
M.W :	582.65	Pubchem ID :	65948
Synonyms :	CS 905;RS 9054;brand name CalBlock.;CCRIS 8650;UR-12592	Chemical Name :	3-(1-Benzhydrylazetidin-3-yl) 5-isopropyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.27
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	170.13
TPSA :	139.71 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.95
Log Po/w (XLOGP3) :	5.18
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.3
Solubility :	0.000292 mg/ml ; 0.000000502 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.86
Solubility :	0.00000804 mg/ml ; 0.0000000138 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.89
Solubility :	0.00000742 mg/ml ; 0.0000000127 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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