Benzo[b]naphtho[1,2-d]thiophene

Introduction

CAS No. :	205-43-6	MDL No. :	MFCD00215942
Formula :	C16H10S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZUMOEVHCZXMTR-UHFFFAOYSA-N
M.W :	234.32	Pubchem ID :	9151
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.84
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	5.19
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	4.75
Log Po/w (SILICOS-IT) :	5.73
Consensus Log Po/w :	4.73

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.3
Solubility :	0.00117 mg/ml ; 0.00000498 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.53
Solubility :	0.000692 mg/ml ; 0.00000295 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.7
Solubility :	0.0000468 mg/ml ; 0.0000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine