5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid

Introduction

CAS No. :	58-85-5	MDL No. :	MFCD00005541
Formula :	C10H16N2O3S	Boiling Point :	-
Linear Structure Formula :	HO2C(CH2)4CHSCH2CHNHC(O)NHCH	InChI Key :	YBJHBAHKTGYVGT-ZKWXMUAHSA-N
M.W :	244.31	Pubchem ID :	171548
Synonyms :	D-Biotin;Vitamin B7;D-Biotin, Vitamin B7;NSC 63865;Vitamin H	Chemical Name :	5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.34
TPSA :	103.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	14.3 mg/ml ; 0.0585 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	2.07 mg/ml ; 0.00847 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	5.2 mg/ml ; 0.0213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

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

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