2-(4-(Cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one

Introduction

CAS No. :	1377239-83-2	MDL No. :	MFCD28902203
Formula :	C20H23F3N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJDZBXGJNBMCAV-UHFFFAOYSA-N
M.W :	456.48	Pubchem ID :	57331386
Synonyms :	PBTZ169	Chemical Name :	2-(4-(Cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.7
TPSA :	110.5 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	4.71
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	3.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.0013 mg/ml ; 0.00000284 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.76
Solubility :	0.0000795 mg/ml ; 0.000000174 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00405 mg/ml ; 0.00000887 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.82

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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