N-(3-(4,5-Dihydrothiazol-2-yl)thiazolidin-2-ylidene)-5H-dibenzo[a,d][7]annulen-5-amine

Introduction

CAS No. :	1072145-33-5	MDL No. :	MFCD17676143
Formula :	C21H19N3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWLQZFQCFCNPKV-UHFFFAOYSA-N
M.W :	377.53	Pubchem ID :	25015530
Synonyms :		Chemical Name :	N-(3-(4,5-Dihydrothiazol-2-yl)thiazolidin-2-ylidene)-5H-dibenzo[a,d][7]annulen-5-amine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.13
TPSA :	78.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	4.2
Log Po/w (SILICOS-IT) :	5.12
Consensus Log Po/w :	4.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.42
Solubility :	0.00143 mg/ml ; 0.0000038 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.19
Solubility :	0.000242 mg/ml ; 0.000000642 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.000203 mg/ml ; 0.000000537 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.51

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

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