tert-Butyl (R)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diaz

Introduction

CAS No. :	1268524-71-5	MDL No. :	MFCD22124456
Formula :	C23H25ClN4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNVXATUJJDPFDM-QGZVFWFLSA-N
M.W :	456.99	Pubchem ID :	49871818
Synonyms :	(−)-JQ1	Chemical Name :	tert-Butyl (R)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.39
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	128.62
TPSA :	97.61 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.17
Log Po/w (XLOGP3) :	4.85
Log Po/w (WLOGP) :	4.83
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	6.6
Consensus Log Po/w :	4.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.78
Solubility :	0.000757 mg/ml ; 0.00000166 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.63
Solubility :	0.000106 mg/ml ; 0.000000232 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.64
Solubility :	0.0000103 mg/ml ; 0.0000000226 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.64

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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