(R)-1-((1H-Imidazol-4-yl)methyl)-3-benzyl-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1

Introduction

CAS No. :	195981-08-9	MDL No. :	MFCD21604092
Formula :	C25H24ClN5O2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LBPFLNDUCNNGPS-GNAFDRTKSA-N
M.W :	526.07	Pubchem ID :	44189294
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	146.15
TPSA :	129.71 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 :	Yes
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	4.98
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.07

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000394 mg/ml ; 0.000000749 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.14
Solubility :	0.0000379 mg/ml ; 0.0000000721 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.98
Solubility :	0.00000548 mg/ml ; 0.0000000104 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.28

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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