(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine

Introduction

CAS No. :	104632-26-0	MDL No. :	MFCD00869076
Formula :	C10H17N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FASDKYOPVNHBLU-ZETCQYMHSA-N
M.W :	211.33	Pubchem ID :	119570
Synonyms :		Chemical Name :	(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.17
TPSA :	79.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.864 mg/ml ; 0.00409 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.152 mg/ml ; 0.000718 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.18 mg/ml ; 0.000853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.37

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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